GENERAL INFO
Title:
000056320
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36587
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 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:
-765.156728403
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0780
-2.9386
3.2517
4.3835
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.1086
-108.6732
-97.3893
-8.2184
5.8062
0.1039
JOB
|
Energies
Energy
Value
Units
SCF Done:
-765.156721127
Eh
Zero-point correction
0.287656
Eh
Thermal correction to Energy
0.306372
Eh
Thermal correction to Enthalpy
0.307317
Eh
Thermal correction to Gibbs Free Energy
0.238634
Eh
Sum of electronic and zero-point Energies
-764.869066
Eh
Sum of electronic and thermal Energies
-764.850349
Eh
Sum of electronic and thermal Enthalpies
-764.849405
Eh
Sum of electronic and thermal Free Energies
-764.918087
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.9082
32.9792
49.5856
58.4427
78.6305
82.1638
90.9456
103.3052
114.2077
126.6160
147.6002
178.2930
188.8475
234.3791
239.0732
268.7317
330.3927
350.2251
367.5880
393.1229
423.1057
453.7550
470.3721
494.6750
530.2343
545.2202
566.9882
579.1108
608.5191
638.2107
704.0563
741.3007
777.1062
784.8345
801.0462
884.8473
886.3501
940.4351
968.6351
982.1547
984.3806
1002.1779
1017.3220
1033.7782
1041.6704
1042.5940
1054.5795
1090.6463
1096.3474
1121.7064
1136.4126
1139.9710
1173.1567
1204.3428
1233.9985
1243.4960
1281.2042
1289.9610
1328.0232
1366.0942
1368.7110
1381.5121
1384.0237
1403.1916
1410.7211
1418.4989
1433.3123
1445.0767
1447.3987
1460.5712
1466.0389
1472.3939
1474.3396
1480.0635
1486.8667
1488.9442
1500.8445
1583.6484
1594.6280
1605.2259
1611.3736
2964.0596
2971.1043
2978.7140
2997.3373
3000.7334
3046.3675
3051.9132
3054.8030
3064.1410
3087.8534
3090.2104
3108.9540
3119.9926
3120.1821
3130.8910
3134.3529
3149.5249
3162.8093
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0779
-2.1254
3.8326
4.3832
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.0118
-108.3643
-98.3666
-6.0038
7.2534
2.8756
Report data
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