GENERAL INFO

Title: 000141637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73202
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: -497.080083244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3300 -0.0001 -0.0265 0.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2630 -56.4204 -78.0087 -0.0001 0.2943 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -497.080082119 Eh
Zero-point correction 0.197421 Eh
Thermal correction to Energy 0.208813 Eh
Thermal correction to Enthalpy 0.209757 Eh
Thermal correction to Gibbs Free Energy 0.160108 Eh
Sum of electronic and zero-point Energies -496.882661 Eh
Sum of electronic and thermal Energies -496.871269 Eh
Sum of electronic and thermal Enthalpies -496.870325 Eh
Sum of electronic and thermal Free Energies -496.919974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3309 0.0001 -0.0103 0.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2844 -56.4203 -78.0239 0.0002 -0.0117 -0.0003

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