GENERAL INFO
Title:
000058562
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35285
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 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:
-857.555278017
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7049
-0.2474
-0.1787
1.7320
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.3713
-110.5083
-117.8630
-6.5312
-0.9266
2.8013
JOB
|
Energies
Energy
Value
Units
SCF Done:
-857.555279029
Eh
Zero-point correction
0.307483
Eh
Thermal correction to Energy
0.325201
Eh
Thermal correction to Enthalpy
0.326145
Eh
Thermal correction to Gibbs Free Energy
0.262259
Eh
Sum of electronic and zero-point Energies
-857.247796
Eh
Sum of electronic and thermal Energies
-857.230078
Eh
Sum of electronic and thermal Enthalpies
-857.229134
Eh
Sum of electronic and thermal Free Energies
-857.293020
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.3353
47.7001
65.5791
94.2473
125.2842
140.0692
147.9958
159.3529
175.5383
184.3769
204.3391
211.8382
232.6663
287.7089
308.0229
329.4954
348.7279
362.0177
366.7387
371.0145
398.0734
436.5265
460.0092
473.4332
508.5048
581.5862
626.0134
631.6814
641.6108
682.2179
698.7914
709.5265
750.3223
765.0719
781.1769
789.2126
804.8958
838.5534
886.5786
925.2746
944.6926
958.3307
968.1432
976.2843
991.3771
997.3072
1024.2473
1057.3885
1075.0247
1082.0784
1087.5202
1132.6840
1139.4440
1150.4575
1154.0673
1201.0998
1205.2781
1238.6296
1260.6532
1277.7168
1285.9925
1297.7149
1318.4331
1331.1641
1336.0282
1348.4848
1355.9213
1358.8121
1363.3971
1369.5144
1378.4295
1380.2120
1395.1573
1397.0812
1448.6749
1451.0042
1458.4936
1468.7593
1476.4935
1479.0498
1486.4658
1487.4386
1492.3911
1604.3834
1647.5843
1673.4086
2884.9158
2926.0504
2972.2506
2977.2802
2982.6169
2984.6739
2996.4382
3022.4182
3035.7868
3044.6823
3049.2693
3068.2502
3068.4042
3075.9020
3082.9653
3083.6139
3100.8452
3506.4339
3513.6320
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6903
0.3009
0.2298
1.7322
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.0146
-110.8675
-117.9851
6.5162
0.6932
2.4896
Report data
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