GENERAL INFO
Title:
000109494
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85309
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 17 N 2 O 3
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:
-1029.77531411
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7602
1.1482
-0.4629
2.1520
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-44.1174
-91.8112
-131.5203
5.6039
3.1521
-3.7271
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1029.77533179
Eh
Zero-point correction
0.315517
Eh
Thermal correction to Energy
0.335497
Eh
Thermal correction to Enthalpy
0.336441
Eh
Thermal correction to Gibbs Free Energy
0.263193
Eh
Sum of electronic and zero-point Energies
-1029.459815
Eh
Sum of electronic and thermal Energies
-1029.439835
Eh
Sum of electronic and thermal Enthalpies
-1029.438891
Eh
Sum of electronic and thermal Free Energies
-1029.512139
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.7391
25.2489
30.4249
38.8914
49.6583
82.3329
92.9815
104.7605
141.7699
149.0955
190.8241
206.5385
214.6263
247.3242
273.0721
298.8713
310.6091
353.1507
371.0563
398.5641
427.7762
464.5121
486.9787
491.0953
501.8577
503.7666
554.9328
573.8856
579.0206
603.3438
611.1907
622.0299
653.0400
655.8198
670.3032
685.5543
724.9899
731.1032
738.7886
759.9281
775.7197
786.7073
824.3929
825.6306
850.3531
854.4908
857.7129
909.5631
910.7473
939.4342
944.3939
969.5235
975.7728
986.0884
992.5028
994.8280
1003.6043
1014.3397
1025.8281
1040.7354
1070.4694
1094.4479
1096.0996
1105.1822
1150.7635
1172.8164
1182.7428
1195.2051
1203.7647
1208.2149
1231.1093
1267.0171
1273.4047
1284.7711
1296.5172
1322.0142
1335.1630
1349.9825
1357.3447
1370.6872
1383.0304
1388.3298
1413.3018
1430.9411
1432.0109
1453.7614
1462.3901
1476.5857
1485.7321
1488.8577
1586.9519
1604.8160
1608.1708
1614.6829
1638.8391
1651.0282
1660.0607
3012.4728
3037.0698
3076.9301
3102.4155
3123.8521
3145.6239
3146.6094
3157.3722
3158.1564
3167.2018
3168.9622
3180.3197
3181.8754
3183.4570
3194.5436
3485.6696
3515.4456
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8599
0.8784
-0.8561
2.2279
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-43.6132
-92.7085
-131.0561
2.8250
4.7518
-4.8604
Report data
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