GENERAL INFO

Title: 000018985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2
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: -497.071318688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7604 -0.5531 -0.1875 2.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2051 -71.8337 -72.7894 -9.1387 -0.1258 0.2707

JOB |

Energies

Energy Value Units
SCF Done: -497.071320970 Eh
Zero-point correction 0.199797 Eh
Thermal correction to Energy 0.209805 Eh
Thermal correction to Enthalpy 0.210749 Eh
Thermal correction to Gibbs Free Energy 0.163727 Eh
Sum of electronic and zero-point Energies -496.871524 Eh
Sum of electronic and thermal Energies -496.861516 Eh
Sum of electronic and thermal Enthalpies -496.860572 Eh
Sum of electronic and thermal Free Energies -496.907594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7530 0.5691 0.2391 2.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7414 -71.9998 -72.7979 9.0854 0.6259 0.1931

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