GENERAL INFO

Title: 000021624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -497.111637240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6116 -3.4088 -0.4388 3.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5849 -67.3683 -75.3813 -2.7992 1.1870 -0.3603

JOB |

Energies

Energy Value Units
SCF Done: -497.111615066 Eh
Zero-point correction 0.199330 Eh
Thermal correction to Energy 0.209995 Eh
Thermal correction to Enthalpy 0.210939 Eh
Thermal correction to Gibbs Free Energy 0.161577 Eh
Sum of electronic and zero-point Energies -496.912285 Eh
Sum of electronic and thermal Energies -496.901620 Eh
Sum of electronic and thermal Enthalpies -496.900676 Eh
Sum of electronic and thermal Free Energies -496.950038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6707 3.4004 -0.2397 3.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1051 -67.9705 -74.9277 1.7726 -1.7316 -1.8592

Report data Creative Commons License
This HTML file Creative Commons License