GENERAL INFO

Title: 000244338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2
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: -495.842749831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2766 0.0006 -0.0004 7.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8217 -78.4870 -67.6342 0.0005 -0.0006 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -495.842749831 Eh
Zero-point correction 0.176444 Eh
Thermal correction to Energy 0.186589 Eh
Thermal correction to Enthalpy 0.187533 Eh
Thermal correction to Gibbs Free Energy 0.140744 Eh
Sum of electronic and zero-point Energies -495.666306 Eh
Sum of electronic and thermal Energies -495.656161 Eh
Sum of electronic and thermal Enthalpies -495.655217 Eh
Sum of electronic and thermal Free Energies -495.702006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2766 0.0000 0.0004 7.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0682 -78.4870 -67.6342 0.0000 -0.0007 0.0009

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