GENERAL INFO
Title:
000112563
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88011
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 21 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:
-996.041602942
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8631
-2.7686
0.7285
2.9901
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-45.7136
-101.1498
-141.7104
0.2505
-8.4848
-11.0977
JOB
|
Energies
Energy
Value
Units
SCF Done:
-996.041565757
Eh
Zero-point correction
0.370143
Eh
Thermal correction to Energy
0.390776
Eh
Thermal correction to Enthalpy
0.391720
Eh
Thermal correction to Gibbs Free Energy
0.320000
Eh
Sum of electronic and zero-point Energies
-995.671422
Eh
Sum of electronic and thermal Energies
-995.650790
Eh
Sum of electronic and thermal Enthalpies
-995.649845
Eh
Sum of electronic and thermal Free Energies
-995.721566
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.2657
35.6928
46.1012
67.4618
80.0719
88.4017
97.4033
117.3375
166.7111
175.5612
190.8538
198.9718
205.2936
216.6567
234.8476
276.7932
293.6120
313.4284
348.8513
383.0402
409.3677
413.9988
434.4157
460.5108
485.1008
504.1082
519.4960
528.5988
537.4891
555.4557
569.8677
577.3345
604.8296
646.8109
664.2748
667.6213
691.5773
723.0901
737.8376
755.8416
757.8333
762.6972
766.3834
777.5611
788.3143
801.7593
836.9740
846.5532
853.9971
854.9757
871.8805
881.0279
940.4426
942.9383
953.1593
961.2002
965.3277
989.5642
999.5053
1006.9804
1010.4575
1043.9983
1060.7596
1068.8586
1080.8197
1087.3079
1104.2927
1133.4188
1136.6044
1157.3717
1160.2396
1181.8164
1191.5381
1194.2972
1226.9541
1237.7099
1253.6770
1270.4502
1281.8266
1286.5330
1316.5619
1336.4488
1346.5974
1350.3391
1362.5541
1371.7689
1400.7082
1403.7286
1408.8263
1412.0858
1420.3050
1431.6495
1456.4712
1463.8239
1469.0009
1469.2832
1475.0299
1481.6545
1488.8013
1499.6386
1518.9729
1535.7220
1566.7822
1604.2432
1612.7235
1620.8914
1627.2252
1649.3397
2998.8508
2999.9201
3025.2657
3050.1886
3074.8307
3085.3360
3100.4630
3102.3444
3106.6811
3108.8537
3145.3355
3153.3818
3155.9134
3157.1962
3168.5060
3177.7126
3180.6262
3189.6315
3192.8196
3199.7623
3226.3645
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2016
2.5433
-0.0976
2.5531
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-45.1428
-98.7379
-145.2007
-2.2468
1.1824
-0.3727
Report data
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