GENERAL INFO

Title: 000022121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13863
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: -497.111813098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9404 3.4295 0.0002 3.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0100 -64.6228 -75.5654 3.7304 -0.0021 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -497.111812812 Eh
Zero-point correction 0.198973 Eh
Thermal correction to Energy 0.209649 Eh
Thermal correction to Enthalpy 0.210593 Eh
Thermal correction to Gibbs Free Energy 0.161746 Eh
Sum of electronic and zero-point Energies -496.912840 Eh
Sum of electronic and thermal Energies -496.902164 Eh
Sum of electronic and thermal Enthalpies -496.901220 Eh
Sum of electronic and thermal Free Energies -496.950067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9334 3.4314 -0.0012 3.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3359 -64.7547 -75.5654 -3.1428 0.0013 -0.0042

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