GENERAL INFO

Title: 000247669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149804
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: -495.897401510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1995 0.0000 -0.0005 2.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5575 -73.7439 -72.9645 0.0000 0.0013 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -495.897401514 Eh
Zero-point correction 0.175326 Eh
Thermal correction to Energy 0.185324 Eh
Thermal correction to Enthalpy 0.186269 Eh
Thermal correction to Gibbs Free Energy 0.140295 Eh
Sum of electronic and zero-point Energies -495.722075 Eh
Sum of electronic and thermal Energies -495.712077 Eh
Sum of electronic and thermal Enthalpies -495.711133 Eh
Sum of electronic and thermal Free Energies -495.757107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1995 0.0000 0.0005 2.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0373 -73.7439 -72.9645 0.0000 0.0011 -0.0019

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