GENERAL INFO

Title: 000287227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO4
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: -819.600226077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6914 6.2778 -0.0011 6.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8083 -108.8440 -97.2900 1.8920 -0.0024 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -819.600235271 Eh
Zero-point correction 0.228812 Eh
Thermal correction to Energy 0.245468 Eh
Thermal correction to Enthalpy 0.246412 Eh
Thermal correction to Gibbs Free Energy 0.184134 Eh
Sum of electronic and zero-point Energies -819.371423 Eh
Sum of electronic and thermal Energies -819.354768 Eh
Sum of electronic and thermal Enthalpies -819.353824 Eh
Sum of electronic and thermal Free Energies -819.416101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5844 -6.3056 0.0011 6.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7921 -109.0132 -97.2900 -1.6466 0.0020 0.0023

Report data Creative Commons License
This HTML file Creative Commons License