GENERAL INFO

Title: 000260715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159314
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: -497.122109802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9401 3.5160 -0.0019 3.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0062 -64.6642 -74.7463 6.4047 -0.0024 -0.0047

JOB |

Energies

Energy Value Units
SCF Done: -497.122110108 Eh
Zero-point correction 0.196978 Eh
Thermal correction to Energy 0.207083 Eh
Thermal correction to Enthalpy 0.208027 Eh
Thermal correction to Gibbs Free Energy 0.161537 Eh
Sum of electronic and zero-point Energies -496.925132 Eh
Sum of electronic and thermal Energies -496.915027 Eh
Sum of electronic and thermal Enthalpies -496.914083 Eh
Sum of electronic and thermal Free Energies -496.960573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9374 -3.5167 0.0019 3.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0743 -64.8532 -74.7463 -6.2715 0.0020 -0.0034

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