GENERAL INFO

Title: 000070783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 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: -495.881210680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0803 1.4709 -0.0002 1.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7498 -62.7689 -76.0179 0.6054 0.0005 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -495.881217820 Eh
Zero-point correction 0.175825 Eh
Thermal correction to Energy 0.185127 Eh
Thermal correction to Enthalpy 0.186071 Eh
Thermal correction to Gibbs Free Energy 0.140010 Eh
Sum of electronic and zero-point Energies -495.705392 Eh
Sum of electronic and thermal Energies -495.696091 Eh
Sum of electronic and thermal Enthalpies -495.695146 Eh
Sum of electronic and thermal Free Energies -495.741207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1121 1.4688 -0.0002 1.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7636 -62.7277 -76.0183 0.6203 0.0005 0.0010

Report data Creative Commons License
This HTML file Creative Commons License