GENERAL INFO

Title: 000272429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2
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: -574.374811516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8260 -0.0103 0.0086 4.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0339 -74.6858 -89.2478 -0.0091 0.0417 1.8631

JOB |

Energies

Energy Value Units
SCF Done: -574.374816829 Eh
Zero-point correction 0.231631 Eh
Thermal correction to Energy 0.244624 Eh
Thermal correction to Enthalpy 0.245568 Eh
Thermal correction to Gibbs Free Energy 0.191563 Eh
Sum of electronic and zero-point Energies -574.143186 Eh
Sum of electronic and thermal Energies -574.130193 Eh
Sum of electronic and thermal Enthalpies -574.129248 Eh
Sum of electronic and thermal Free Energies -574.183254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8258 0.0007 0.0034 4.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5331 -74.5512 -89.3825 -0.0014 0.0086 1.2207

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