GENERAL INFO
Title:
C14
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200622
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C26H34Cl2NPRuS2
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:
-3217.79909064
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3217.79909064
Eh
Zero-point correction
0.547162
Eh
Thermal correction to Energy
0.583129
Eh
Thermal correction to Enthalpy
0.584073
Eh
Thermal correction to Gibbs Free Energy
0.480284
Eh
Sum of electronic and zero-point Energies
-3217.251929
Eh
Sum of electronic and thermal Energies
-3217.215962
Eh
Sum of electronic and thermal Enthalpies
-3217.215018
Eh
Sum of electronic and thermal Free Energies
-3217.318806
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.1815
46.6466
48.6711
50.9337
60.6329
63.0521
67.2482
74.0999
75.5052
79.9466
85.0834
96.1735
99.4689
109.3298
117.2274
124.5500
132.2400
136.3979
147.0016
148.0084
161.4520
173.0485
191.9665
196.6032
212.1329
214.2991
220.1074
223.7096
230.6313
239.0648
250.2053
252.4383
256.8300
261.3632
262.1533
282.1475
287.0003
296.7607
312.4273
322.3895
336.6569
383.5759
393.4036
408.2436
411.1856
416.2187
423.6598
439.0501
444.8832
471.2166
504.1566
507.5096
516.8767
525.8764
539.3646
624.4560
626.7440
626.9955
639.8647
645.2880
672.6811
679.7663
696.6632
707.5103
710.8808
717.6656
720.7507
724.5727
757.3900
760.6961
767.2083
767.6875
773.8298
822.9811
861.6150
864.6276
870.6302
883.2637
938.4953
939.7350
945.9587
952.4105
967.0222
986.2517
988.6489
993.1318
994.1771
997.5421
1002.3517
1011.5020
1012.1932
1013.1713
1013.3061
1014.3358
1017.2161
1021.2527
1034.3741
1052.3446
1053.0225
1053.4641
1056.3757
1063.2549
1090.4870
1091.8304
1096.8069
1099.0596
1101.4090
1103.7656
1112.7342
1116.3580
1120.7965
1127.0327
1153.4793
1154.2542
1154.4470
1165.6593
1183.3944
1185.1243
1187.3405
1220.6835
1242.6869
1243.6950
1250.6832
1259.8057
1262.2571
1268.9473
1286.3927
1310.2977
1311.3358
1314.0556
1318.9719
1347.6143
1383.6706
1385.2003
1393.0862
1394.1944
1396.4553
1400.8823
1416.9329
1418.9809
1422.2863
1424.9928
1434.2741
1441.1952
1441.8875
1442.2974
1448.9874
1449.1117
1458.2615
1461.4363
1464.4756
1507.0328
1508.8524
1509.0666
1512.8872
1634.4747
1637.2729
1641.2005
1652.6987
1654.0466
1655.5317
3023.2043
3023.4650
3038.3972
3040.5432
3052.7730
3055.0223
3060.5962
3064.7820
3106.1141
3113.0468
3134.6814
3138.2930
3148.8081
3149.3731
3149.9055
3153.2059
3155.0736
3155.1272
3157.4897
3158.9138
3168.5114
3171.5210
3172.7226
3174.6446
3180.0048
3181.3228
3182.0501
3187.2495
3188.4495
3193.6731
3195.2665
3195.7607
3206.4951
3425.4408
Report data
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