GENERAL INFO
Title:
000104544
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87126
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 30 O 4
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-927.421463735
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8409
1.8045
-1.4300
2.4512
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.8389
-118.3955
-124.3943
-8.0946
7.8326
0.7876
JOB
|
Energies
Energy
Value
Units
SCF Done:
-927.421449196
Eh
Zero-point correction
0.436158
Eh
Thermal correction to Energy
0.460438
Eh
Thermal correction to Enthalpy
0.461382
Eh
Thermal correction to Gibbs Free Energy
0.377001
Eh
Sum of electronic and zero-point Energies
-926.985291
Eh
Sum of electronic and thermal Energies
-926.961012
Eh
Sum of electronic and thermal Enthalpies
-926.960067
Eh
Sum of electronic and thermal Free Energies
-927.044448
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-20.5141
11.0177
16.5285
22.1825
33.4430
39.9809
48.3506
55.1611
64.6774
72.6552
87.7024
107.7955
126.0294
139.0851
139.5193
161.1644
183.0029
197.7396
213.7824
226.7503
228.1708
235.0698
264.7312
267.0206
310.5459
349.0619
369.0538
387.5977
420.0362
444.5351
465.1194
500.4281
502.8818
510.4809
576.2772
592.1818
645.1045
658.7082
724.6295
730.6439
755.4360
762.1613
799.8010
809.3589
815.5372
834.1195
857.2944
877.0464
897.6443
907.0713
911.0840
932.3222
949.3271
964.2401
995.7325
1008.4405
1015.7840
1031.3673
1032.0062
1039.2597
1056.2441
1075.5759
1078.0319
1080.7635
1083.8678
1090.1856
1136.2556
1147.1076
1152.0388
1174.5529
1175.5515
1184.0515
1199.9908
1222.5378
1225.6980
1235.2635
1241.8680
1254.5484
1264.0050
1270.1702
1282.6392
1288.5386
1291.0314
1295.0674
1308.1046
1319.4611
1324.8044
1327.2198
1329.9903
1347.8971
1352.6032
1356.7065
1366.3148
1367.6815
1372.3407
1373.3597
1390.4822
1435.4639
1448.6610
1451.2236
1453.3745
1459.2583
1464.5668
1466.7500
1466.8432
1471.1893
1471.5861
1477.8505
1480.0954
1480.9350
1487.1090
1490.8420
1633.1578
1663.1357
2943.6342
2945.1749
2949.7585
2953.1129
2960.6289
2962.9961
2963.8402
2968.0096
2973.1513
2980.9651
2987.7571
2987.8275
2992.2405
2996.7038
3002.4332
3007.9934
3011.9670
3025.1057
3037.5895
3038.1283
3050.6954
3054.9214
3056.0908
3062.0671
3064.9346
3066.6911
3070.7977
3071.6438
3084.6504
3511.1457
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9527
1.8767
-1.2561
2.4510
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.0486
-117.4023
-124.5468
-8.0205
7.4618
1.0981
Report data
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