GENERAL INFO
Title:
F_acc_c7_me
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/216098
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Laconsay, Croix
Formula:
C19H24O9Rh2
Calculation type:
Geometry optimization Minimum
Method(s):
RPW6B95
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1637.54037195
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3592
-1.2325
-0.3288
1.8640
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-222.8138
-185.9052
-183.4116
1.5005
7.9038
-4.4570
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1637.54037195
Eh
Zero-point correction
0.415627
Eh
Thermal correction to Energy
0.449119
Eh
Thermal correction to Enthalpy
0.450063
Eh
Thermal correction to Gibbs Free Energy
0.348400
Eh
Sum of electronic and zero-point Energies
-1637.124745
Eh
Sum of electronic and thermal Energies
-1637.091253
Eh
Sum of electronic and thermal Enthalpies
-1637.090309
Eh
Sum of electronic and thermal Free Energies
-1637.191972
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.8031
23.8920
34.3069
41.6197
45.0563
56.0250
59.0362
61.2137
67.2872
69.6052
72.7072
77.4726
85.0543
97.6932
108.7780
127.9203
139.8831
150.0077
152.8344
165.6390
175.5813
179.7507
197.2425
205.1203
217.9933
237.3413
242.9621
245.9480
249.5867
252.9690
270.7998
291.5415
293.4066
301.3020
321.8804
323.9073
328.6622
329.5176
347.1457
349.5372
368.7714
385.3175
387.7034
389.6595
417.8386
442.8527
505.3231
578.6759
581.2189
589.3874
594.0188
599.4054
613.1530
614.3695
627.2410
630.5373
631.1176
643.2016
666.7160
715.3610
716.0553
736.6429
741.9468
743.4917
781.3328
803.8769
810.2340
850.2285
894.2999
936.6934
938.8464
961.1425
973.5983
980.1816
981.4449
991.7404
996.2208
1000.5618
1004.7278
1023.3619
1026.4089
1029.6990
1029.7481
1030.6632
1031.8405
1037.0665
1053.3687
1055.3988
1056.0485
1057.2957
1058.6269
1071.9322
1092.3625
1128.4917
1195.0337
1206.6851
1212.7727
1225.9314
1288.7625
1306.2806
1362.8901
1363.5562
1363.8257
1363.9758
1366.0922
1383.7207
1411.6030
1427.5831
1435.6754
1436.1329
1436.5127
1437.7631
1446.6751
1451.1026
1451.9202
1453.6297
1457.2657
1472.7977
1474.2270
1485.9713
1514.6125
1515.6612
1517.0204
1527.7891
1618.1594
1623.3315
1639.5588
1648.0064
1673.2855
1711.5163
1714.5948
1840.5462
3068.7635
3090.6095
3091.8198
3092.0644
3092.2347
3157.3748
3157.6876
3182.0068
3184.1282
3184.9702
3185.1800
3186.8917
3196.3252
3197.8063
3205.7962
3208.8407
3216.7380
3220.3552
3223.1086
3223.4624
3223.5145
3223.6345
3266.5258
3272.3941
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3592
-1.2325
-0.3288
1.8640
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-222.8139
-185.9052
-183.4116
1.5004
7.9038
-4.4570
Report data
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