GENERAL INFO

Title: 000295993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186593
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: -495.907945156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2699 -2.4145 -0.2089 4.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0728 -71.1533 -72.9548 -6.1828 0.5280 -0.2537

JOB |

Energies

Energy Value Units
SCF Done: -495.907939340 Eh
Zero-point correction 0.179581 Eh
Thermal correction to Energy 0.188085 Eh
Thermal correction to Enthalpy 0.189030 Eh
Thermal correction to Gibbs Free Energy 0.146272 Eh
Sum of electronic and zero-point Energies -495.728358 Eh
Sum of electronic and thermal Energies -495.719854 Eh
Sum of electronic and thermal Enthalpies -495.718910 Eh
Sum of electronic and thermal Free Energies -495.761668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2903 -2.3799 -0.1874 4.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9517 -71.2091 -72.9566 -6.6298 0.4859 -0.2483

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