GENERAL INFO
Title:
000107519
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/84972
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 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:
-881.909133903
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8886
-1.1561
1.9593
2.9568
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.7401
-111.1395
-121.4786
6.4514
-0.5740
-0.1501
JOB
|
Energies
Energy
Value
Units
SCF Done:
-881.909120062
Eh
Zero-point correction
0.282004
Eh
Thermal correction to Energy
0.301156
Eh
Thermal correction to Enthalpy
0.302100
Eh
Thermal correction to Gibbs Free Energy
0.232062
Eh
Sum of electronic and zero-point Energies
-881.627116
Eh
Sum of electronic and thermal Energies
-881.607964
Eh
Sum of electronic and thermal Enthalpies
-881.607020
Eh
Sum of electronic and thermal Free Energies
-881.677058
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.7714
28.6855
36.1098
40.6207
64.3287
72.6367
107.8488
116.0469
152.1807
159.4259
172.4332
185.8175
196.9958
234.0702
264.9951
280.1659
323.2124
332.0017
357.6118
381.0886
403.7075
429.3116
445.1562
467.4396
478.3986
577.1989
601.7465
612.2625
614.1431
663.9133
671.7871
700.3727
707.3978
731.5806
764.0791
788.9640
794.0408
807.3150
826.4637
863.4682
879.1684
894.1988
943.7003
950.2579
953.1575
982.9780
989.6290
994.7887
996.6746
1008.5134
1009.6114
1031.1160
1042.3703
1084.6235
1089.2995
1107.8453
1112.7988
1153.1503
1173.6395
1174.8757
1183.8702
1187.3938
1233.0892
1251.7476
1278.1597
1300.0574
1313.3971
1314.7423
1385.3221
1389.9087
1394.0703
1399.8938
1438.2140
1442.7487
1456.7069
1459.6960
1467.5629
1471.6523
1476.3255
1493.4869
1576.9942
1586.4356
1609.5433
1612.2721
1643.2252
1672.2595
2961.8402
2983.8952
3033.2338
3073.3647
3084.2247
3088.4226
3100.7452
3117.4372
3131.8308
3143.9129
3148.0393
3149.9639
3156.1642
3168.0916
3174.6251
3179.6764
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9440
1.0624
1.9581
2.9567
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.8642
-111.5959
-121.5274
5.7044
0.4765
0.1589
Report data
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