GENERAL INFO
Title:
000251624
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192658
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C21H22O4
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:
-1112.88258128
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5793
-0.5279
1.1981
2.8926
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.9364
-147.3128
-140.6365
-16.3051
-9.0038
5.4980
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1112.88254979
Eh
Zero-point correction
0.374873
Eh
Thermal correction to Energy
0.399549
Eh
Thermal correction to Enthalpy
0.400493
Eh
Thermal correction to Gibbs Free Energy
0.318827
Eh
Sum of electronic and zero-point Energies
-1112.507676
Eh
Sum of electronic and thermal Energies
-1112.483001
Eh
Sum of electronic and thermal Enthalpies
-1112.482057
Eh
Sum of electronic and thermal Free Energies
-1112.563723
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.8643
25.6685
28.0413
37.7698
54.0198
70.7837
73.2944
95.3547
119.6480
122.4229
135.4822
177.9243
181.1886
196.5988
199.4134
210.5996
224.8476
233.3815
244.7873
246.6523
271.1231
284.3683
300.5390
308.6974
339.9717
362.3870
376.5043
413.1867
416.6303
435.7908
447.7677
455.6867
485.9254
497.7683
505.7957
535.7425
553.2624
556.8705
576.7322
611.6938
628.0025
635.6616
656.1297
684.3429
713.9722
733.0190
734.0644
747.7554
783.0661
791.8733
818.8020
832.9217
836.5157
852.1544
880.2833
896.6604
920.2512
944.0405
955.1184
960.7305
963.5498
968.6793
987.7390
994.6359
997.6476
1005.7911
1030.1912
1038.1736
1039.0202
1062.9786
1109.0705
1111.6760
1112.4520
1130.5844
1154.0022
1156.1833
1177.8969
1180.0661
1189.4801
1222.4185
1229.6360
1239.1345
1261.9370
1276.7155
1297.3000
1319.4986
1351.7535
1370.5708
1381.5066
1383.4204
1392.4246
1395.8566
1412.6947
1420.4014
1435.6030
1451.5762
1452.2197
1453.6764
1458.0271
1466.8581
1467.0611
1468.9629
1473.3574
1475.4279
1479.7888
1487.2253
1497.3016
1562.0472
1569.0611
1615.0464
1616.9374
1624.6001
1656.1252
2959.9104
2973.5369
2986.7999
3002.2999
3008.0339
3043.2045
3048.0161
3086.5613
3092.0734
3096.2006
3103.5884
3110.6586
3112.4481
3125.7583
3131.7752
3136.8355
3143.7124
3151.3937
3160.9858
3167.1691
3181.8344
3217.0995
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6326
0.2438
-1.1725
2.8922
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.1370
-144.3562
-143.6335
18.2404
4.6876
5.7412
Report data
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