GENERAL INFO

Title: 000138682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71899
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: -457.848115758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1690 3.0605 -0.0007 3.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5403 -59.6116 -68.7347 3.9607 -0.0012 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -457.848115530 Eh
Zero-point correction 0.169869 Eh
Thermal correction to Energy 0.179337 Eh
Thermal correction to Enthalpy 0.180281 Eh
Thermal correction to Gibbs Free Energy 0.135525 Eh
Sum of electronic and zero-point Energies -457.678247 Eh
Sum of electronic and thermal Energies -457.668779 Eh
Sum of electronic and thermal Enthalpies -457.667834 Eh
Sum of electronic and thermal Free Energies -457.712591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1510 3.0732 0.0007 3.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4176 -60.1130 -68.7348 -4.0589 -0.0009 0.0001

Report data Creative Commons License
This HTML file Creative Commons License