GENERAL INFO
Title:
000292309
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/181219
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C17H16N2O
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:
-840.998373235
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.6699
-4.4057
2.5593
6.2792
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.0495
-123.1737
-109.7260
3.5157
-4.8782
7.7608
JOB
|
Energies
Energy
Value
Units
SCF Done:
-840.998400465
Eh
Zero-point correction
0.287482
Eh
Thermal correction to Energy
0.304651
Eh
Thermal correction to Enthalpy
0.305595
Eh
Thermal correction to Gibbs Free Energy
0.240545
Eh
Sum of electronic and zero-point Energies
-840.710919
Eh
Sum of electronic and thermal Energies
-840.693749
Eh
Sum of electronic and thermal Enthalpies
-840.692805
Eh
Sum of electronic and thermal Free Energies
-840.757855
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.2924
32.7294
41.4355
61.7510
70.7517
91.2612
135.2882
143.5206
190.8870
195.9802
215.7553
257.2829
297.4427
340.9580
349.4389
363.1547
403.5763
411.4556
433.7915
470.4129
493.4763
559.4272
574.7820
586.0692
609.4909
615.8387
617.6512
648.5674
690.2835
698.9530
705.2877
711.1646
761.1887
766.6398
794.2253
809.3396
835.3359
848.5366
859.6030
917.5336
923.9544
948.1910
975.3351
982.7976
985.7513
989.2355
990.4753
993.9681
999.2554
1004.9059
1026.1496
1027.6357
1045.1153
1060.4339
1081.0669
1098.0681
1125.3457
1172.5549
1172.8561
1180.8218
1185.9145
1190.4357
1205.8082
1236.6849
1271.5784
1314.3498
1315.7759
1335.6849
1351.6924
1377.7057
1385.7182
1394.0508
1406.5925
1442.1974
1444.2505
1458.8481
1461.7069
1471.5939
1483.8697
1484.7745
1578.6913
1589.5720
1594.1721
1607.1478
1613.8280
1633.3180
2989.0263
3014.7412
3067.4499
3071.7458
3109.7467
3114.2582
3124.8558
3132.1644
3135.5868
3139.8053
3146.4028
3153.8958
3161.3743
3162.5040
3172.7740
3245.2062
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.2824
-3.7638
2.6302
6.2788
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.6259
-121.0011
-110.2453
4.7290
-6.1359
7.5285
Report data
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