GENERAL INFO

Title: 000027557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -574.404942325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2484 -1.7235 0.8902 2.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9312 -69.4411 -88.7594 -1.0308 -2.7057 -0.1424

JOB |

Energies

Energy Value Units
SCF Done: -574.404931244 Eh
Zero-point correction 0.236032 Eh
Thermal correction to Energy 0.247252 Eh
Thermal correction to Enthalpy 0.248196 Eh
Thermal correction to Gibbs Free Energy 0.199328 Eh
Sum of electronic and zero-point Energies -574.168899 Eh
Sum of electronic and thermal Energies -574.157679 Eh
Sum of electronic and thermal Enthalpies -574.156735 Eh
Sum of electronic and thermal Free Energies -574.205603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2471 -1.7418 0.8572 2.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4295 -69.4524 -88.8654 -1.2839 -2.3693 -0.0869

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