GENERAL INFO
Title:
000184215
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/112833
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 22 O 2
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:
-886.480033899
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0056
2.2082
-0.2836
2.9965
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.3330
-116.8823
-124.4266
-2.4840
2.7922
3.2249
JOB
|
Energies
Energy
Value
Units
SCF Done:
-886.480068855
Eh
Zero-point correction
0.357813
Eh
Thermal correction to Energy
0.378446
Eh
Thermal correction to Enthalpy
0.379390
Eh
Thermal correction to Gibbs Free Energy
0.305219
Eh
Sum of electronic and zero-point Energies
-886.122256
Eh
Sum of electronic and thermal Energies
-886.101623
Eh
Sum of electronic and thermal Enthalpies
-886.100679
Eh
Sum of electronic and thermal Free Energies
-886.174850
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.2738
25.5683
30.5438
44.2111
50.8847
62.8702
70.3256
105.0331
128.2476
130.1479
139.4164
161.9151
215.3095
224.3195
230.9902
243.5261
292.1734
307.7800
319.2228
348.0246
385.6940
410.7942
419.6524
446.0820
466.6120
486.1643
500.8320
561.9506
578.5026
610.9473
628.0866
640.4057
689.2270
690.4402
698.4039
728.2287
755.1710
764.5481
790.5950
813.1688
836.1996
843.4259
863.6947
885.1473
893.8504
904.1408
913.6870
932.5747
962.0818
970.1829
983.1758
986.5363
987.0473
989.1228
997.7754
1017.9107
1019.4593
1033.8862
1075.3640
1077.4675
1081.6529
1084.5811
1108.6706
1119.0382
1149.8828
1166.6732
1170.3205
1175.9506
1192.0498
1200.5534
1210.5301
1236.4164
1257.0348
1268.7002
1289.6408
1292.9509
1297.7411
1308.6604
1316.8306
1343.6568
1354.1453
1362.5010
1381.4636
1389.2606
1392.2162
1417.5743
1431.7012
1442.8046
1453.7845
1464.7876
1469.7669
1470.4337
1474.6076
1477.3695
1479.7460
1488.2200
1573.0838
1593.6904
1598.2046
1606.2770
1613.7425
2952.8372
2957.6894
2960.1727
2967.7930
2971.8021
2984.1977
2995.4451
3010.8937
3019.0209
3033.6804
3055.8943
3068.3753
3070.1264
3131.7429
3140.7132
3143.2222
3155.4421
3164.3150
3164.8581
3166.5956
3175.0875
3175.9810
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8975
-2.3128
-0.1723
2.9966
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-131.1744
-117.7832
-124.0795
-2.8769
-2.5921
-3.9120
Report data
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