GENERAL INFO

Title: 000069590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41574
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: -456.645157818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6077 -2.8056 0.6671 3.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5700 -52.7187 -69.1997 -9.6239 2.1034 -0.9573

JOB |

Energies

Energy Value Units
SCF Done: -456.645162343 Eh
Zero-point correction 0.149446 Eh
Thermal correction to Energy 0.157789 Eh
Thermal correction to Enthalpy 0.158733 Eh
Thermal correction to Gibbs Free Energy 0.115231 Eh
Sum of electronic and zero-point Energies -456.495716 Eh
Sum of electronic and thermal Energies -456.487373 Eh
Sum of electronic and thermal Enthalpies -456.486429 Eh
Sum of electronic and thermal Free Energies -456.529931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5664 -2.8459 -0.6565 3.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2473 -53.0600 -69.2763 9.8802 2.0217 0.5881

Report data Creative Commons License
This HTML file Creative Commons License