GENERAL INFO

Title: 000141066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73650
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: -497.043551045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3073 -0.0003 0.0000 0.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6971 -68.1890 -69.6746 0.0030 0.0002 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -497.043551042 Eh
Zero-point correction 0.196226 Eh
Thermal correction to Energy 0.207788 Eh
Thermal correction to Enthalpy 0.208732 Eh
Thermal correction to Gibbs Free Energy 0.157982 Eh
Sum of electronic and zero-point Energies -496.847325 Eh
Sum of electronic and thermal Energies -496.835763 Eh
Sum of electronic and thermal Enthalpies -496.834819 Eh
Sum of electronic and thermal Free Energies -496.885569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3073 -0.0002 0.0000 0.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6926 -68.1890 -69.6746 -0.0023 0.0002 -0.0073

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