GENERAL INFO

Title: 000130332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 3 O 4
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: -1046.84125378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5720 2.5501 -2.0184 3.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9800 -131.3048 -117.0103 4.0650 1.6953 6.3758

JOB |

Energies

Energy Value Units
SCF Done: -1046.84124085 Eh
Zero-point correction 0.328479 Eh
Thermal correction to Energy 0.350060 Eh
Thermal correction to Enthalpy 0.351004 Eh
Thermal correction to Gibbs Free Energy 0.273241 Eh
Sum of electronic and zero-point Energies -1046.512761 Eh
Sum of electronic and thermal Energies -1046.491181 Eh
Sum of electronic and thermal Enthalpies -1046.490237 Eh
Sum of electronic and thermal Free Energies -1046.568000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3720 1.9072 2.6699 3.3022

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8692 -128.2721 -122.2027 -8.3528 4.7927 -8.1499

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