GENERAL INFO

Title: 000074073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -456.643414617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1161 4.5850 -0.0007 4.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9201 -65.6411 -66.8590 -0.2086 0.0045 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -456.643428182 Eh
Zero-point correction 0.147678 Eh
Thermal correction to Energy 0.156255 Eh
Thermal correction to Enthalpy 0.157200 Eh
Thermal correction to Gibbs Free Energy 0.113891 Eh
Sum of electronic and zero-point Energies -456.495750 Eh
Sum of electronic and thermal Energies -456.487173 Eh
Sum of electronic and thermal Enthalpies -456.486229 Eh
Sum of electronic and thermal Free Energies -456.529537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2402 4.5801 0.0007 4.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9127 -65.7040 -66.8593 0.3919 0.0045 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License