GENERAL INFO
Title:
000119527
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90472
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 16 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:
-1072.20426180
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9190
0.9837
1.8126
2.2578
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.1235
-128.4218
-156.9635
4.5011
13.2048
-7.2764
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1072.20425802
Eh
Zero-point correction
0.317155
Eh
Thermal correction to Energy
0.336043
Eh
Thermal correction to Enthalpy
0.336988
Eh
Thermal correction to Gibbs Free Energy
0.270377
Eh
Sum of electronic and zero-point Energies
-1071.887103
Eh
Sum of electronic and thermal Energies
-1071.868215
Eh
Sum of electronic and thermal Enthalpies
-1071.867270
Eh
Sum of electronic and thermal Free Energies
-1071.933881
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.7414
42.4366
63.8484
84.8462
105.9587
124.3268
153.1841
170.2411
186.9480
193.5511
251.2913
256.5592
265.6681
292.7559
319.6597
337.9789
376.4004
388.3515
407.7062
429.3136
438.4872
457.7356
477.3114
491.1566
493.8808
505.5858
530.4098
538.3034
551.3324
566.6727
588.2664
628.2825
632.6470
643.1342
674.9245
710.0224
716.1985
729.6337
740.7828
758.4665
759.5292
802.3657
814.7705
826.8101
830.2845
833.4465
836.5473
858.5026
871.3212
887.5601
910.9398
916.9714
929.8293
950.4082
958.1445
979.7552
984.8271
986.9791
993.6796
1003.7579
1009.0671
1041.7216
1066.6817
1079.8417
1100.1974
1111.4475
1156.9000
1166.0847
1178.7115
1195.8492
1209.9507
1216.2832
1217.6895
1226.6658
1233.3983
1237.7219
1258.0668
1284.7559
1291.2905
1298.2414
1304.2720
1316.4041
1348.8599
1368.3977
1381.0999
1391.8355
1405.2756
1410.7929
1418.2809
1432.0343
1442.4303
1455.7176
1462.5080
1480.6022
1508.6758
1559.5426
1570.5596
1598.1188
1616.2278
1627.8990
1633.4148
2994.9306
3015.5982
3116.6474
3119.7790
3123.0925
3123.7222
3132.0943
3135.1552
3138.4776
3139.3887
3145.0767
3147.8427
3151.2493
3165.9791
3417.7575
3541.2273
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9157
0.9884
-1.8117
2.2578
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.7013
-128.4196
-156.9567
-4.3400
12.7193
7.3258
Report data
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