GENERAL INFO
Title:
000115449
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89978
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 23 N 3 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:
-936.963062408
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3277
4.5426
1.0908
4.8568
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.3287
-117.9929
-123.8565
-18.7023
0.0124
-0.8964
JOB
|
Energies
Energy
Value
Units
SCF Done:
-936.963045579
Eh
Zero-point correction
0.371233
Eh
Thermal correction to Energy
0.391142
Eh
Thermal correction to Enthalpy
0.392086
Eh
Thermal correction to Gibbs Free Energy
0.319905
Eh
Sum of electronic and zero-point Energies
-936.591812
Eh
Sum of electronic and thermal Energies
-936.571904
Eh
Sum of electronic and thermal Enthalpies
-936.570960
Eh
Sum of electronic and thermal Free Energies
-936.643141
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.6323
15.3277
23.5701
57.1309
65.4548
88.5859
122.2098
140.2543
170.0329
202.8515
207.9821
224.9213
242.1493
256.5156
290.8458
301.3512
318.7270
328.4669
354.6926
362.2258
367.7804
404.5272
406.7285
412.7867
416.3190
470.3155
505.1757
508.6132
524.3613
593.5928
608.7680
634.5824
677.0526
692.4265
749.1092
750.4197
755.4664
775.3527
782.1001
815.9608
821.6994
824.0856
825.1217
842.8802
850.0522
909.8993
914.1403
924.7288
969.3995
974.9709
983.2856
983.8322
995.8087
1000.3534
1005.7596
1018.0660
1037.8575
1051.5066
1061.6339
1065.7960
1092.5705
1109.3245
1129.2158
1129.8847
1133.9285
1148.9270
1165.0188
1179.6511
1180.5879
1199.2871
1211.0016
1231.2246
1232.2911
1252.0256
1255.8933
1263.0610
1276.5674
1281.1144
1306.3367
1308.2974
1310.9974
1324.3335
1331.4441
1341.9638
1358.0125
1372.0277
1391.0441
1392.0890
1427.0920
1447.5108
1448.6307
1451.4707
1456.7550
1461.7525
1473.4370
1474.7206
1475.8082
1483.3521
1516.8178
1570.5423
1609.2912
1631.4760
1645.3397
2814.4017
2864.2149
2874.8839
2887.4721
3001.1754
3007.3442
3007.5741
3015.3325
3019.0616
3021.6892
3025.1581
3042.7075
3052.3090
3067.5166
3068.1198
3075.6623
3090.6399
3123.0121
3125.8171
3158.4150
3171.2050
3561.2296
3701.1993
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4479
-4.4670
1.2405
4.8569
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.1025
-118.9694
-123.9939
-18.7847
0.4537
1.0843
Report data
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