GENERAL INFO
Title:
000059137
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37892
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 17 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:
-672.763818827
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8400
0.3283
-0.5794
2.9170
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.1391
-89.5297
-97.5147
-9.9448
1.8627
-1.2991
JOB
|
Energies
Energy
Value
Units
SCF Done:
-672.763828426
Eh
Zero-point correction
0.276183
Eh
Thermal correction to Energy
0.291690
Eh
Thermal correction to Enthalpy
0.292634
Eh
Thermal correction to Gibbs Free Energy
0.233796
Eh
Sum of electronic and zero-point Energies
-672.487645
Eh
Sum of electronic and thermal Energies
-672.472139
Eh
Sum of electronic and thermal Enthalpies
-672.471194
Eh
Sum of electronic and thermal Free Energies
-672.530033
Eh
IR spectrum
Selected frequency:
.... select ....
Base
41.5946
64.4173
87.9321
101.9373
120.2203
145.1639
173.3875
181.9750
202.0496
215.7216
240.7615
247.7492
317.9751
324.2173
385.7955
404.5015
430.5557
440.0885
470.4344
493.3938
499.5857
512.9470
590.2454
622.7849
647.5083
660.1024
708.3939
732.9330
778.3612
782.3662
795.1306
819.9061
833.5070
863.6983
883.1729
907.7736
925.4027
931.9261
940.5502
967.4463
995.5658
1009.9384
1037.5578
1053.3382
1061.8142
1107.4757
1127.0424
1149.1792
1155.7029
1173.9704
1176.4263
1186.7106
1234.1885
1240.9789
1272.8097
1319.7106
1329.0753
1330.7861
1344.1731
1372.2393
1380.9133
1387.4588
1397.1794
1419.7000
1435.6144
1453.8586
1455.2574
1467.7106
1469.2714
1469.9730
1488.3719
1517.4780
1582.6362
1597.1359
1627.2113
1649.7428
2977.1880
2989.8629
2993.7374
2998.1041
3051.3976
3085.2321
3093.7655
3097.7245
3102.3190
3114.2369
3123.6738
3138.3756
3154.9623
3164.0092
3174.7236
3438.2758
3560.9174
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8614
-0.4083
0.3953
2.9173
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.9409
-89.0522
-97.8643
9.8661
-0.6331
-0.3961
Report data
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