GENERAL INFO
Title:
000110645
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88940
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 23 N 1 O 1
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:
-904.692119076
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6717
0.8560
2.8491
3.9986
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.8211
-121.2984
-138.0697
4.0358
6.9170
5.3019
JOB
|
Energies
Energy
Value
Units
SCF Done:
-904.692113620
Eh
Zero-point correction
0.378096
Eh
Thermal correction to Energy
0.398508
Eh
Thermal correction to Enthalpy
0.399453
Eh
Thermal correction to Gibbs Free Energy
0.327152
Eh
Sum of electronic and zero-point Energies
-904.314017
Eh
Sum of electronic and thermal Energies
-904.293605
Eh
Sum of electronic and thermal Enthalpies
-904.292661
Eh
Sum of electronic and thermal Free Energies
-904.364962
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.9072
23.2449
31.7190
56.1923
69.6666
82.0423
98.7145
104.8708
142.4786
146.9530
187.9043
209.5998
221.5223
228.0621
243.1736
276.8486
293.1823
330.7326
376.1579
384.7975
398.1004
428.0802
435.7976
445.6000
459.7369
480.1607
495.6021
532.4735
539.5573
546.8314
558.3041
610.5145
640.6538
683.3663
712.2110
731.1718
744.9281
752.7615
757.5980
783.8254
792.9548
797.6942
809.3355
834.3032
840.7962
855.8861
867.5455
887.1069
911.3623
941.7888
952.1181
959.6965
963.4806
983.2564
988.9677
990.6842
992.4583
1022.1700
1039.8816
1043.9129
1062.4270
1074.4620
1087.4768
1095.0968
1110.0533
1149.8402
1157.9118
1163.2575
1172.9303
1176.2097
1199.5409
1230.5178
1239.8415
1242.3309
1257.7129
1266.8772
1277.4937
1279.9817
1289.2391
1300.6265
1315.2139
1344.8069
1360.9258
1367.9407
1381.4037
1389.8135
1394.4786
1397.5059
1403.8834
1406.1674
1424.9514
1447.9798
1452.2597
1464.6739
1467.5405
1470.2063
1474.5453
1478.2017
1484.6319
1490.2941
1496.0119
1533.6116
1577.4906
1609.3498
1626.6948
1632.7494
2894.3550
2900.9330
2903.8055
2940.8566
2984.8039
2987.1596
3027.4981
3040.6561
3068.1150
3078.3325
3082.5973
3090.5535
3091.8489
3112.3774
3117.9494
3120.2822
3131.1226
3143.8245
3145.7264
3152.8423
3155.0824
3162.1408
3164.5925
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7316
-1.4981
2.5063
3.9984
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.2253
-119.8960
-139.7990
4.9424
-4.4361
-0.3336
Report data
This HTML file