GENERAL INFO

Title: 000074525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -457.865709006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1968 3.7330 -0.1338 3.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0836 -59.1345 -68.6565 8.1108 -0.3199 -0.3348

JOB |

Energies

Energy Value Units
SCF Done: -457.865709077 Eh
Zero-point correction 0.170363 Eh
Thermal correction to Energy 0.180130 Eh
Thermal correction to Enthalpy 0.181074 Eh
Thermal correction to Gibbs Free Energy 0.135121 Eh
Sum of electronic and zero-point Energies -457.695346 Eh
Sum of electronic and thermal Energies -457.685579 Eh
Sum of electronic and thermal Enthalpies -457.684635 Eh
Sum of electronic and thermal Free Energies -457.730588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2093 -3.7347 0.0003 3.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0335 -59.6138 -68.6683 -8.0484 -0.0075 0.0024

Report data Creative Commons License
This HTML file Creative Commons License