GENERAL INFO

Title: 000042464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 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: -819.582034097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6068 0.0409 0.0110 2.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1918 -91.7515 -104.4548 -18.6652 0.0060 0.0132

JOB |

Energies

Energy Value Units
SCF Done: -819.581983692 Eh
Zero-point correction 0.228779 Eh
Thermal correction to Energy 0.243381 Eh
Thermal correction to Enthalpy 0.244325 Eh
Thermal correction to Gibbs Free Energy 0.187999 Eh
Sum of electronic and zero-point Energies -819.353204 Eh
Sum of electronic and thermal Energies -819.338603 Eh
Sum of electronic and thermal Enthalpies -819.337658 Eh
Sum of electronic and thermal Free Energies -819.393985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6058 0.0882 0.0102 2.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9715 -93.6255 -104.4542 -19.1179 0.0085 -0.0150

Report data Creative Commons License
This HTML file Creative Commons License