GENERAL INFO

Title: 000187883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 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: -877.370477036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2885 9.7960 -0.1831 9.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9980 -108.9220 -108.6505 -16.2290 2.5852 -0.2107

JOB |

Energies

Energy Value Units
SCF Done: -877.370526851 Eh
Zero-point correction 0.293877 Eh
Thermal correction to Energy 0.312312 Eh
Thermal correction to Enthalpy 0.313256 Eh
Thermal correction to Gibbs Free Energy 0.246357 Eh
Sum of electronic and zero-point Energies -877.076650 Eh
Sum of electronic and thermal Energies -877.058215 Eh
Sum of electronic and thermal Enthalpies -877.057271 Eh
Sum of electronic and thermal Free Energies -877.124169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7663 9.8482 -0.2817 9.8820

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0664 -107.3790 -108.4353 -16.3161 3.2952 -1.9605

Report data Creative Commons License
This HTML file Creative Commons License