GENERAL INFO

Title: 000238487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2
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: -497.048872716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0197 5.5561 0.0008 5.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2962 -80.2613 -66.8999 -0.0332 2.9423 0.0085

JOB |

Energies

Energy Value Units
SCF Done: -497.048873742 Eh
Zero-point correction 0.199529 Eh
Thermal correction to Energy 0.210013 Eh
Thermal correction to Enthalpy 0.210957 Eh
Thermal correction to Gibbs Free Energy 0.162914 Eh
Sum of electronic and zero-point Energies -496.849345 Eh
Sum of electronic and thermal Energies -496.838861 Eh
Sum of electronic and thermal Enthalpies -496.837916 Eh
Sum of electronic and thermal Free Energies -496.885959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5561 -0.0164 -0.0003 5.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6550 -89.3375 -66.8585 -0.0237 -0.0075 -2.7802

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