GENERAL INFO
Title:
000056298
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36576
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 22 N 2 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:
-730.439024986
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5694
-2.4002
-2.5705
3.5627
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.0985
-96.3061
-102.6343
-0.6784
-3.6020
2.9798
JOB
|
Energies
Energy
Value
Units
SCF Done:
-730.439029403
Eh
Zero-point correction
0.334991
Eh
Thermal correction to Energy
0.353799
Eh
Thermal correction to Enthalpy
0.354744
Eh
Thermal correction to Gibbs Free Energy
0.285639
Eh
Sum of electronic and zero-point Energies
-730.104038
Eh
Sum of electronic and thermal Energies
-730.085230
Eh
Sum of electronic and thermal Enthalpies
-730.084286
Eh
Sum of electronic and thermal Free Energies
-730.153390
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.3372
21.3765
40.5777
48.7788
73.9712
91.7517
109.0840
135.2513
151.6520
164.7055
205.4168
212.6831
222.0121
246.7770
265.2335
279.4525
285.6341
321.5456
347.2849
383.4401
399.5208
402.7780
437.9663
493.3831
520.7067
544.6309
562.8595
615.8722
617.2209
687.6985
700.4401
703.1705
732.7822
755.0801
770.1061
849.1739
877.7581
887.4709
893.5525
912.1763
920.6308
930.0833
964.2728
975.4704
989.8317
990.8221
993.6463
1013.8023
1027.1456
1033.2404
1074.3518
1084.2455
1107.0241
1128.0954
1147.1274
1167.3166
1172.6006
1174.2865
1193.6532
1196.1333
1201.0293
1238.6724
1239.7009
1257.0567
1279.7113
1293.7193
1317.4156
1334.5385
1374.2311
1379.0597
1379.3580
1389.9620
1392.4861
1434.3914
1453.2559
1462.0300
1465.6077
1468.0409
1473.5447
1476.0199
1477.5267
1482.0008
1482.6509
1488.7497
1492.7780
1496.9001
1592.1354
1613.0995
1627.0681
2817.9969
2829.2359
2955.6497
2970.2291
2974.1465
2974.5239
2982.7912
2996.7793
3036.7293
3068.9449
3070.6165
3076.1102
3086.9772
3099.2699
3117.0120
3120.6917
3128.0514
3141.6119
3152.3555
3164.7373
3419.9986
3528.7747
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6384
-2.7184
-2.2125
3.5627
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.6850
-96.0925
-103.5036
-0.6470
-2.5652
1.8771
Report data
This HTML file