GENERAL INFO

Title: 000069719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49709
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: -497.054994798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8713 -0.9399 0.7350 4.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7453 -67.7471 -69.8760 -1.2474 2.1021 3.0072

JOB |

Energies

Energy Value Units
SCF Done: -497.054976608 Eh
Zero-point correction 0.197248 Eh
Thermal correction to Energy 0.208996 Eh
Thermal correction to Enthalpy 0.209940 Eh
Thermal correction to Gibbs Free Energy 0.157177 Eh
Sum of electronic and zero-point Energies -496.857728 Eh
Sum of electronic and thermal Energies -496.845980 Eh
Sum of electronic and thermal Enthalpies -496.845036 Eh
Sum of electronic and thermal Free Energies -496.897799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9162 -0.1193 -1.0301 4.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4968 -65.7495 -71.8562 -2.2072 1.4078 0.1857

Report data Creative Commons License
This HTML file Creative Commons License