GENERAL INFO

Title: 000147809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 1
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: -648.309919187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6419 3.0497 0.0988 3.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6672 -82.2110 -89.3463 13.6993 0.7912 -5.6174

JOB |

Energies

Energy Value Units
SCF Done: -648.309924359 Eh
Zero-point correction 0.212988 Eh
Thermal correction to Energy 0.226062 Eh
Thermal correction to Enthalpy 0.227006 Eh
Thermal correction to Gibbs Free Energy 0.173263 Eh
Sum of electronic and zero-point Energies -648.096936 Eh
Sum of electronic and thermal Energies -648.083862 Eh
Sum of electronic and thermal Enthalpies -648.082918 Eh
Sum of electronic and thermal Free Energies -648.136662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5641 2.8298 1.2467 3.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4072 -80.0058 -92.4259 12.1227 5.6094 -1.9274

Report data Creative Commons License
This HTML file Creative Commons License