GENERAL INFO
Title:
000112986
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87810
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 19 N 3 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1085.85127258
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6420
3.6098
0.6652
3.7263
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.9134
-132.3132
-148.4681
-6.1846
-7.5639
0.6728
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1085.85131269
Eh
Zero-point correction
0.336833
Eh
Thermal correction to Energy
0.360182
Eh
Thermal correction to Enthalpy
0.361126
Eh
Thermal correction to Gibbs Free Energy
0.279899
Eh
Sum of electronic and zero-point Energies
-1085.514480
Eh
Sum of electronic and thermal Energies
-1085.491131
Eh
Sum of electronic and thermal Enthalpies
-1085.490187
Eh
Sum of electronic and thermal Free Energies
-1085.571413
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.8334
17.8058
28.4591
31.1763
40.7587
59.6852
66.1510
84.5113
89.6990
104.0412
124.8252
136.5872
166.0841
179.0921
190.1191
199.4189
207.5160
229.3953
245.0905
293.7557
296.3630
308.4119
380.8809
403.0615
425.2434
446.3977
450.8274
458.5873
493.7872
512.3244
527.5678
530.3700
546.5249
556.4038
572.2794
594.2474
604.2991
634.3525
646.7895
656.7728
703.2514
725.8057
730.5507
748.5175
780.5610
782.2394
801.2293
825.1450
863.9909
869.5840
881.4329
884.1915
924.1607
939.1390
960.3278
965.9600
984.4679
996.7555
997.6583
1001.2793
1015.2669
1039.6572
1045.2421
1045.5756
1048.8655
1091.0281
1096.9447
1108.2850
1149.9961
1153.9898
1168.0887
1179.8479
1188.1198
1202.7824
1217.4366
1239.9230
1262.7368
1277.9529
1280.9713
1286.4930
1329.4843
1349.4437
1372.8867
1380.7768
1383.5254
1396.8281
1398.4761
1423.2553
1426.9072
1441.7734
1451.1726
1455.9716
1458.0892
1471.7076
1475.7494
1483.2490
1488.5127
1509.6607
1580.5903
1586.9583
1601.6703
1611.2181
1629.1669
1662.7544
2956.0725
2986.0991
2989.7330
2998.3687
3025.4179
3040.1367
3073.7197
3074.4117
3090.2955
3094.0755
3122.8330
3135.5524
3152.4631
3153.8724
3159.7525
3168.4178
3198.4393
3514.5664
3529.5412
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5709
3.4844
-1.1903
3.7261
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.4370
-132.7763
-147.7224
4.5160
-8.2539
-3.3283
Report data
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