GENERAL INFO
Title:
000105630
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86696
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 19 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-994.843641610
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3877
3.4749
-0.1675
3.7455
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-30.8811
-98.6224
-146.4143
-1.6233
0.8911
-2.6922
JOB
|
Energies
Energy
Value
Units
SCF Done:
-994.843645024
Eh
Zero-point correction
0.347734
Eh
Thermal correction to Energy
0.367823
Eh
Thermal correction to Enthalpy
0.368768
Eh
Thermal correction to Gibbs Free Energy
0.296851
Eh
Sum of electronic and zero-point Energies
-994.495911
Eh
Sum of electronic and thermal Energies
-994.475822
Eh
Sum of electronic and thermal Enthalpies
-994.474877
Eh
Sum of electronic and thermal Free Energies
-994.546794
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.2557
25.0524
36.3334
50.7501
71.8580
93.7403
130.3155
137.4440
154.7917
182.9231
197.5185
201.1243
213.5217
244.9695
268.1384
276.4160
331.1814
345.3291
359.3929
399.5905
411.3852
422.0929
445.2955
480.8951
501.8577
506.1639
508.5072
557.2433
571.2778
586.8782
610.0969
619.2654
651.4353
656.5689
669.6348
680.2877
685.9689
716.6106
747.0749
756.2321
771.5661
778.2874
791.9937
805.4028
813.3502
818.2279
825.6578
858.8573
879.3229
903.4621
908.2183
954.3625
958.6031
964.9668
974.2193
977.5994
984.7400
985.8482
1002.8446
1007.3138
1025.3284
1029.2877
1041.2523
1083.2462
1094.5813
1115.6805
1133.4347
1152.4423
1182.3402
1182.7447
1193.9806
1195.4930
1206.3869
1228.0147
1238.9262
1256.4930
1267.8681
1291.7505
1316.9550
1331.0657
1339.7027
1343.8059
1359.0284
1382.7227
1385.2604
1401.6261
1405.7916
1429.2533
1429.6826
1440.5993
1451.5629
1470.9213
1475.9521
1483.7439
1485.9788
1509.3814
1540.1188
1580.5962
1584.3712
1602.8991
1606.9132
1613.6429
1640.5006
1657.1322
3001.2779
3045.1498
3087.7891
3103.9914
3111.4586
3120.4825
3142.2218
3144.2523
3153.4380
3156.3660
3157.5365
3162.1846
3166.1169
3173.7612
3181.5317
3183.1912
3190.5779
3194.0307
3492.4059
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0273
3.1174
-0.2666
3.2931
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-31.1480
-99.1551
-146.2785
-3.2264
0.5464
-3.7198
Report data
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