GENERAL INFO
Title:
000081473
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/49998
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 18 N 2 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:
-955.477473646
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.4516
-0.0016
0.0000
4.4516
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.1405
-118.1148
-133.7335
-0.0136
0.0005
-0.0111
JOB
|
Energies
Energy
Value
Units
SCF Done:
-955.477473686
Eh
Zero-point correction
0.320496
Eh
Thermal correction to Energy
0.339992
Eh
Thermal correction to Enthalpy
0.340936
Eh
Thermal correction to Gibbs Free Energy
0.272517
Eh
Sum of electronic and zero-point Energies
-955.156978
Eh
Sum of electronic and thermal Energies
-955.137482
Eh
Sum of electronic and thermal Enthalpies
-955.136537
Eh
Sum of electronic and thermal Free Energies
-955.204957
Eh
IR spectrum
Selected frequency:
.... select ....
Base
35.8309
48.5790
53.0264
78.5155
101.2106
102.9434
113.4780
119.0984
160.9226
162.6804
189.3994
231.0617
233.9744
246.9271
266.1221
286.8918
296.9239
316.4599
358.6869
362.8132
409.3358
412.6654
425.2336
428.0916
429.0737
475.4050
498.3449
506.0274
563.1737
602.6428
622.2965
663.9304
666.7126
703.6359
723.0640
730.6872
766.8971
799.7026
803.9697
810.8640
824.0769
837.9874
847.7958
852.2776
852.9310
859.1151
909.7675
918.2510
928.1576
952.4149
981.3271
995.3894
1010.8634
1021.7947
1055.0805
1079.0993
1080.5043
1086.2345
1137.0265
1137.1631
1152.8843
1157.9712
1165.3072
1169.7775
1185.4024
1245.1479
1266.6132
1270.0251
1270.0761
1296.9877
1319.3966
1328.7602
1353.0586
1361.3800
1370.7697
1383.7891
1386.6254
1398.6230
1398.9611
1405.9811
1454.2207
1459.5625
1473.1058
1473.1402
1476.3727
1479.6897
1482.2828
1490.6722
1492.1645
1497.5603
1538.2308
1550.4692
1578.9232
1592.5303
1609.9930
1642.8281
2938.4399
2939.3506
2979.6373
2979.7623
2992.5860
2992.6595
3090.4615
3090.5000
3094.9543
3096.8566
3097.1689
3102.0084
3131.2207
3147.3357
3149.2434
3163.9616
3169.9699
3171.3145
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0078
-4.4516
-0.0002
4.4516
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.1147
-102.5320
-133.7335
0.0348
0.0028
0.0023
Report data
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