GENERAL INFO

Title: 000085581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -457.812706093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5101 0.6919 0.0119 2.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4353 -57.0649 -68.9002 3.2841 0.5049 -0.0382

JOB |

Energies

Energy Value Units
SCF Done: -457.812707291 Eh
Zero-point correction 0.167700 Eh
Thermal correction to Energy 0.178769 Eh
Thermal correction to Enthalpy 0.179713 Eh
Thermal correction to Gibbs Free Energy 0.129983 Eh
Sum of electronic and zero-point Energies -457.645007 Eh
Sum of electronic and thermal Energies -457.633939 Eh
Sum of electronic and thermal Enthalpies -457.632994 Eh
Sum of electronic and thermal Free Energies -457.682724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5113 -0.6875 -0.0097 2.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8351 -57.0742 -68.8995 -3.3309 -0.5000 -0.0476

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