GENERAL INFO

Title: 000002080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -801.057652876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4484 0.1280 -3.6920 3.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2815 -109.5613 -97.1220 -10.8384 4.1165 -6.4567

JOB |

Energies

Energy Value Units
SCF Done: -801.057663906 Eh
Zero-point correction 0.266368 Eh
Thermal correction to Energy 0.283943 Eh
Thermal correction to Enthalpy 0.284887 Eh
Thermal correction to Gibbs Free Energy 0.217601 Eh
Sum of electronic and zero-point Energies -800.791296 Eh
Sum of electronic and thermal Energies -800.773721 Eh
Sum of electronic and thermal Enthalpies -800.772777 Eh
Sum of electronic and thermal Free Energies -800.840063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0587 -0.9844 -3.5884 3.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0223 -110.0603 -100.5225 -5.4195 -4.8199 9.3858

Report data Creative Commons License
This HTML file Creative Commons License