GENERAL INFO
Title:
C02
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200634
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C38H36Cl2N2P2Ru
Calculation type:
Geometry optimization Minimum
Method(s):
RM06L - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3275.74930820
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3275.74930820
Eh
Zero-point correction
0.646999
Eh
Thermal correction to Energy
0.688383
Eh
Thermal correction to Enthalpy
0.689327
Eh
Thermal correction to Gibbs Free Energy
0.573267
Eh
Sum of electronic and zero-point Energies
-3275.102309
Eh
Sum of electronic and thermal Energies
-3275.060925
Eh
Sum of electronic and thermal Enthalpies
-3275.059981
Eh
Sum of electronic and thermal Free Energies
-3275.176042
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.7373
30.8804
36.0689
44.9591
49.3348
52.8275
55.0898
60.7530
63.0839
65.4843
70.2321
76.7510
81.0360
84.9869
92.1125
100.3090
106.2593
119.9718
126.5625
131.1600
138.7289
149.2721
159.4655
164.2718
173.6919
192.6051
197.1513
207.0322
214.2412
225.0689
229.2572
232.5135
243.7924
254.0041
256.6934
261.4450
262.7175
266.5042
274.1165
284.7552
296.1750
306.9441
343.9518
360.7165
385.9256
403.8269
406.6187
411.6841
415.9655
419.8561
425.1041
432.1311
438.4809
444.3577
457.5043
468.0025
474.7450
493.7653
498.7999
510.3156
520.6007
527.5086
540.9006
565.9420
624.1000
624.6431
625.7775
626.1508
626.3838
626.9112
654.0759
660.1527
695.6704
703.0863
706.7168
708.1205
711.3620
711.9286
718.5799
719.6080
721.3540
723.0521
752.4244
754.6429
756.3184
759.2419
765.3059
768.7003
769.0606
820.8681
846.8436
853.0659
859.9842
864.5116
865.9908
869.6106
891.4979
921.0341
937.8268
938.9424
942.1971
947.1628
948.2653
956.3752
974.8669
981.5307
985.0954
992.0886
994.0525
996.9508
1000.1598
1009.5662
1010.5085
1011.1062
1012.3309
1012.5988
1013.2534
1014.0520
1014.2050
1017.5590
1018.6275
1018.9665
1033.6419
1051.3258
1051.5258
1052.5088
1052.7908
1053.8523
1058.6911
1073.1712
1083.6840
1092.9479
1095.9012
1099.9934
1101.6046
1103.6082
1109.2098
1116.4651
1118.4572
1121.7311
1122.1307
1123.2847
1134.7584
1151.1200
1152.9592
1153.4666
1153.7937
1154.6506
1156.2411
1179.3229
1184.9868
1185.5028
1187.0190
1189.6151
1191.3350
1222.4821
1245.5751
1274.4321
1299.3611
1308.5521
1310.8264
1311.9455
1316.7833
1317.3642
1322.2216
1345.9642
1364.6202
1392.7660
1393.6643
1396.1527
1397.4309
1399.2457
1400.1039
1411.9859
1416.9939
1447.6546
1457.4291
1459.7137
1461.6361
1463.5003
1465.0390
1470.9497
1493.2372
1507.2858
1507.7804
1508.5069
1509.4168
1509.9241
1511.5930
1630.5396
1633.9755
1635.3420
1637.4320
1639.6057
1640.1952
1652.5213
1653.3669
1653.9722
1654.4347
1655.2513
1670.4707
3023.7951
3037.2642
3055.6572
3106.3668
3109.9542
3138.2100
3142.9847
3157.5836
3161.3711
3164.6051
3169.0473
3170.8268
3171.7782
3172.6755
3174.2040
3175.3721
3178.2779
3180.8841
3181.4331
3182.5552
3183.0944
3185.7003
3186.9370
3188.4020
3192.1176
3193.0186
3193.8270
3194.7295
3195.5653
3199.2247
3199.9623
3205.6415
3214.8798
3216.8831
3221.1820
3442.2515
Report data
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