GENERAL INFO
Title:
000104857
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86963
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 26 O 3
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:
-1002.04651749
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6037
-4.1584
0.4797
4.4826
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-167.8272
-145.6979
-140.7542
29.4634
-1.9231
3.9408
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1002.04651372
Eh
Zero-point correction
0.407582
Eh
Thermal correction to Energy
0.432985
Eh
Thermal correction to Enthalpy
0.433930
Eh
Thermal correction to Gibbs Free Energy
0.350633
Eh
Sum of electronic and zero-point Energies
-1001.638931
Eh
Sum of electronic and thermal Energies
-1001.613528
Eh
Sum of electronic and thermal Enthalpies
-1001.612584
Eh
Sum of electronic and thermal Free Energies
-1001.695880
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.2954
26.8009
27.6430
40.5929
53.5486
64.9556
69.3285
85.5624
112.1909
120.7180
144.2945
146.5186
157.4492
172.6351
193.4685
195.2553
210.1834
230.1452
251.3021
255.1064
261.6633
269.8102
289.8437
306.1893
312.9427
340.3917
349.4042
362.6472
369.0582
384.5436
392.1398
410.7194
446.8266
465.8333
489.7355
502.4598
541.4498
542.6181
552.0758
572.5029
580.8303
599.3176
630.7705
663.3805
695.3382
697.7803
698.4859
769.1829
830.6884
847.4918
856.7083
868.3283
882.2089
889.2248
905.3037
912.3174
914.5583
931.8137
937.2244
964.0256
977.2853
982.9054
1004.2675
1013.5272
1020.6407
1030.8743
1035.9245
1038.5162
1043.2628
1047.4293
1060.8513
1101.6906
1114.5790
1142.7547
1176.6622
1192.4327
1199.8013
1216.4883
1226.8143
1236.2794
1265.8263
1273.2050
1286.4540
1300.1012
1309.2602
1324.4986
1325.2418
1347.2007
1351.2172
1376.3760
1382.4133
1388.9507
1391.2624
1395.2913
1402.5272
1408.3511
1444.3236
1456.3375
1459.3332
1465.1672
1467.1778
1472.0349
1473.5614
1475.2315
1480.9154
1483.2715
1488.2856
1495.1615
1535.8687
1556.1279
1564.4792
1577.2707
1609.4615
1611.5869
1629.4628
2973.1241
2975.0107
2975.7238
2980.5110
2980.7209
2981.1786
2982.6498
3033.8460
3052.0292
3053.7052
3056.0808
3061.7894
3066.3069
3071.6070
3080.7302
3080.8418
3084.0945
3090.0546
3097.7940
3103.2125
3111.1541
3124.6328
3130.2322
3142.5856
3143.6661
3524.6496
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6119
-4.1510
0.5146
4.4826
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-167.7192
-146.0623
-140.8389
29.4099
-2.2006
4.0800
Report data
This HTML file