GENERAL INFO

Title: 000013396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -379.331740782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6054 -0.0004 -0.0011 7.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5306 -43.3263 -56.6275 0.0015 -0.0038 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -379.331740779 Eh
Zero-point correction 0.113674 Eh
Thermal correction to Energy 0.121387 Eh
Thermal correction to Enthalpy 0.122331 Eh
Thermal correction to Gibbs Free Energy 0.081635 Eh
Sum of electronic and zero-point Energies -379.218066 Eh
Sum of electronic and thermal Energies -379.210354 Eh
Sum of electronic and thermal Enthalpies -379.209410 Eh
Sum of electronic and thermal Free Energies -379.250106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6054 0.0001 0.0011 7.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6477 -43.3263 -56.6275 -0.0009 0.0034 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License