GENERAL INFO
Title:
000124314
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90913
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 22 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:
-1112.87122134
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.6989
4.0355
-1.2383
5.6125
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.0696
-133.9738
-154.3304
-27.5557
1.1706
3.2263
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1112.87120423
Eh
Zero-point correction
0.374266
Eh
Thermal correction to Energy
0.399112
Eh
Thermal correction to Enthalpy
0.400056
Eh
Thermal correction to Gibbs Free Energy
0.316617
Eh
Sum of electronic and zero-point Energies
-1112.496938
Eh
Sum of electronic and thermal Energies
-1112.472093
Eh
Sum of electronic and thermal Enthalpies
-1112.471149
Eh
Sum of electronic and thermal Free Energies
-1112.554588
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.6833
20.6974
27.2363
35.1059
48.2301
56.8384
73.2505
79.7210
120.5011
129.9495
131.3484
146.3419
150.6839
164.7184
177.0299
202.9149
203.9235
225.3458
229.9888
262.5982
302.7999
323.8838
333.5057
347.6725
368.0112
373.9880
390.7120
392.6304
404.6025
414.9342
421.4836
443.5054
476.5053
478.3347
511.3726
525.7906
534.3750
571.3580
590.3517
609.0698
618.5000
635.6192
674.7432
688.7940
732.5024
736.9536
760.1236
784.8955
791.1305
803.2190
809.8460
835.6435
842.7363
867.9797
871.4437
883.1958
920.9096
933.0268
942.2851
943.8606
950.3784
965.8979
996.7277
1000.3464
1006.5987
1007.2728
1013.0671
1058.7090
1082.0441
1101.2026
1104.2929
1110.2099
1117.0679
1143.1327
1147.5481
1171.7639
1182.1512
1197.4242
1215.2067
1222.8468
1239.5613
1251.7085
1260.6788
1270.3058
1293.6889
1304.1278
1307.7084
1328.7905
1351.1683
1371.4463
1385.6420
1395.4907
1396.4311
1410.0750
1420.9269
1435.4108
1438.5946
1449.6612
1455.3926
1465.7669
1467.5341
1469.5399
1470.6513
1473.8895
1482.3570
1504.5590
1535.9483
1581.6784
1583.1571
1618.2487
1631.4729
1631.8622
1693.6187
2496.4854
2953.6017
2960.2844
2966.9528
3004.1718
3023.5584
3027.2845
3058.9411
3079.3122
3082.1960
3096.4702
3101.3088
3102.8005
3119.0208
3126.8707
3142.9210
3145.8892
3147.1724
3159.8704
3174.5009
3175.5931
3578.3455
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.6656
4.0137
1.3985
5.6127
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.9482
-134.9329
-154.0414
26.2968
3.8629
-0.4483
Report data
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