GENERAL INFO

Title: 000118971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 2
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: -724.612039153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8233 2.3041 -0.0040 8.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3776 -83.3190 -96.3839 0.6704 -0.0186 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -724.612035968 Eh
Zero-point correction 0.237720 Eh
Thermal correction to Energy 0.252256 Eh
Thermal correction to Enthalpy 0.253201 Eh
Thermal correction to Gibbs Free Energy 0.196600 Eh
Sum of electronic and zero-point Energies -724.374316 Eh
Sum of electronic and thermal Energies -724.359779 Eh
Sum of electronic and thermal Enthalpies -724.358835 Eh
Sum of electronic and thermal Free Energies -724.415435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8111 2.3452 -0.0003 8.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8796 -83.1979 -96.3838 0.7165 -0.0086 0.0023

Report data Creative Commons License
This HTML file Creative Commons License