GENERAL INFO

Title: 000097374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63590
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: -495.923694553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0222 -0.5398 -0.0010 0.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3448 -64.5777 -76.0021 -2.9769 0.0041 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -495.923722878 Eh
Zero-point correction 0.177330 Eh
Thermal correction to Energy 0.187124 Eh
Thermal correction to Enthalpy 0.188068 Eh
Thermal correction to Gibbs Free Energy 0.142803 Eh
Sum of electronic and zero-point Energies -495.746393 Eh
Sum of electronic and thermal Energies -495.736599 Eh
Sum of electronic and thermal Enthalpies -495.735655 Eh
Sum of electronic and thermal Free Energies -495.780919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0902 0.5326 -0.0010 0.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7791 -65.1543 -76.0039 -1.4892 -0.0044 0.0025

Report data Creative Commons License
This HTML file Creative Commons License