GENERAL INFO
Title:
000148738
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87212
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 18 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-878.377787390
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.4671
-1.2514
2.0864
4.2356
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.9981
-112.5826
-115.5626
20.8415
-9.3155
-7.9232
JOB
|
Energies
Energy
Value
Units
SCF Done:
-878.377759848
Eh
Zero-point correction
0.302371
Eh
Thermal correction to Energy
0.320738
Eh
Thermal correction to Enthalpy
0.321682
Eh
Thermal correction to Gibbs Free Energy
0.252894
Eh
Sum of electronic and zero-point Energies
-878.075389
Eh
Sum of electronic and thermal Energies
-878.057022
Eh
Sum of electronic and thermal Enthalpies
-878.056078
Eh
Sum of electronic and thermal Free Energies
-878.124866
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.1463
21.6774
37.3902
45.0004
75.5910
84.8755
94.5979
130.8176
154.1593
166.8077
177.1899
212.4318
229.6273
259.1396
292.9178
300.8067
330.7369
376.9808
387.9104
413.2691
444.9712
468.6582
485.4718
515.4986
530.4740
579.6995
588.9254
631.9992
675.1869
686.6913
712.7773
749.3121
762.1400
767.3877
770.2556
807.9296
823.2934
824.4492
845.7576
895.7719
903.1408
915.6873
944.9789
954.0029
966.5894
980.9983
1003.0888
1010.5381
1052.8474
1054.5179
1099.2503
1124.6900
1136.2214
1141.3195
1152.5310
1178.2841
1197.3161
1210.8496
1226.7939
1230.4627
1231.3797
1262.4505
1285.7251
1297.9182
1309.2020
1311.2683
1319.6927
1348.6811
1355.1280
1367.6775
1372.5568
1386.6015
1397.2768
1418.5739
1423.8422
1441.6625
1458.3312
1471.8282
1479.1411
1481.7200
1489.0593
1491.9282
1501.9887
1582.6784
1620.9609
1635.8746
1652.2117
2946.1782
2970.6504
2979.1321
3003.8092
3004.4005
3005.9468
3006.5883
3052.6340
3057.9794
3078.4396
3080.9130
3084.3115
3096.5915
3115.4166
3133.3498
3162.3637
3165.4115
3525.2832
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.4312
2.0771
-1.3583
4.2347
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.9417
-109.6549
-120.4116
-22.8788
1.6725
-5.8283
Report data
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