GENERAL INFO
Title:
000053606
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35230
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 16 N 2 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:
-916.132886519
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.7977
-0.3188
1.6889
6.0471
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-158.2073
-115.9249
-121.6161
11.0669
-8.2174
-0.3911
JOB
|
Energies
Energy
Value
Units
SCF Done:
-916.132894417
Eh
Zero-point correction
0.291333
Eh
Thermal correction to Energy
0.309443
Eh
Thermal correction to Enthalpy
0.310387
Eh
Thermal correction to Gibbs Free Energy
0.241830
Eh
Sum of electronic and zero-point Energies
-915.841561
Eh
Sum of electronic and thermal Energies
-915.823452
Eh
Sum of electronic and thermal Enthalpies
-915.822507
Eh
Sum of electronic and thermal Free Energies
-915.891065
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.3174
27.8151
32.8391
44.0536
56.3055
65.9684
81.0672
125.3158
162.5359
181.5524
231.0985
247.3774
286.5887
309.9000
333.4013
346.6994
370.7582
409.4398
410.8302
415.6421
479.7765
495.7974
527.3633
572.5219
594.4035
612.6974
620.8709
634.5333
653.3087
689.5820
701.0217
723.0687
739.5525
752.4076
770.7850
775.2008
825.6785
834.0645
839.2959
848.8915
852.4189
854.5828
869.8795
880.0323
908.1549
955.1268
967.2816
975.0356
986.8604
988.8945
1003.0737
1004.1814
1014.0275
1016.7337
1019.4332
1052.7282
1077.2793
1106.8681
1112.1940
1151.8900
1169.1762
1170.2497
1172.3184
1185.7224
1199.5241
1219.6883
1222.7961
1240.4627
1264.0319
1282.4419
1303.6656
1311.3162
1325.1492
1336.1580
1363.1309
1375.6159
1380.7924
1390.0963
1415.6228
1431.3130
1442.3384
1464.0145
1470.7204
1478.9382
1492.0206
1585.7217
1596.1787
1603.7716
1619.5696
2969.6256
3011.6557
3083.6023
3124.7127
3132.6714
3139.3946
3141.8777
3156.9369
3164.3024
3166.1275
3170.6912
3175.8581
3223.3338
3228.6282
3266.0942
3567.4383
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.7913
-0.5633
1.6465
6.0472
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.7562
-116.5409
-121.5781
12.4279
-7.3885
0.0104
Report data
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