GENERAL INFO
Title:
000112733
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87927
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 28 O 2
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:
-852.028460548
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0954
-0.7410
1.4280
1.6117
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.2280
-121.5339
-125.6903
4.9082
-2.3234
10.7039
JOB
|
Energies
Energy
Value
Units
SCF Done:
-852.028450690
Eh
Zero-point correction
0.418386
Eh
Thermal correction to Energy
0.439527
Eh
Thermal correction to Enthalpy
0.440472
Eh
Thermal correction to Gibbs Free Energy
0.363487
Eh
Sum of electronic and zero-point Energies
-851.610065
Eh
Sum of electronic and thermal Energies
-851.588923
Eh
Sum of electronic and thermal Enthalpies
-851.587979
Eh
Sum of electronic and thermal Free Energies
-851.664964
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-24.5885
-1.9670
7.6937
14.4875
25.1038
39.9895
49.7889
61.8072
79.2783
94.7224
115.7697
126.1357
134.3679
136.0571
165.4953
191.5811
211.2381
227.1777
245.9223
273.7047
290.1389
321.2659
374.9845
400.7168
403.2816
415.7592
446.1432
485.4212
491.4117
560.9187
575.6290
617.5637
674.0873
704.3592
717.8610
724.0709
742.8800
753.3508
765.1987
779.3664
793.9013
842.6685
853.2860
865.7352
884.5582
887.7655
914.2002
938.6664
944.8729
974.9118
975.3925
988.5522
990.9528
992.7677
997.5250
1008.0254
1028.3447
1038.6689
1047.6435
1060.5284
1072.4290
1080.3614
1081.3694
1089.6098
1095.8481
1118.9214
1138.5645
1171.4952
1184.2511
1186.6404
1188.2721
1200.6714
1215.3837
1221.4894
1226.9975
1234.2720
1255.9314
1263.6127
1278.4874
1281.5438
1288.7756
1292.0031
1302.0814
1324.5352
1326.6716
1329.1378
1334.2740
1348.4434
1352.3435
1356.3640
1360.4070
1382.6138
1387.5601
1439.5044
1448.5987
1457.7668
1458.5324
1459.6623
1461.6156
1464.4224
1470.4332
1474.0262
1476.4738
1477.2100
1483.2680
1485.1025
1487.3226
1592.6850
1614.8093
1640.5600
2947.0129
2948.8555
2951.1703
2954.6384
2960.1416
2967.1646
2970.9369
2981.7265
2983.3525
2988.9548
2993.3130
2998.7900
3003.1315
3008.2564
3011.3157
3024.7148
3036.8519
3050.2869
3050.7639
3067.4035
3069.6035
3078.5611
3083.9731
3113.8662
3122.4627
3136.2903
3147.3836
3162.1830
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1473
0.6380
-1.4727
1.6117
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.3256
-121.0901
-126.9100
-4.4165
1.8212
10.4852
Report data
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