GENERAL INFO

Title: 000140748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72453
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: -574.404631405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9361 -3.3111 0.0198 3.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7657 -70.0764 -89.0307 -0.9583 -0.8837 -0.4890

JOB |

Energies

Energy Value Units
SCF Done: -574.404599717 Eh
Zero-point correction 0.233832 Eh
Thermal correction to Energy 0.246404 Eh
Thermal correction to Enthalpy 0.247348 Eh
Thermal correction to Gibbs Free Energy 0.195735 Eh
Sum of electronic and zero-point Energies -574.170768 Eh
Sum of electronic and thermal Energies -574.158195 Eh
Sum of electronic and thermal Enthalpies -574.157251 Eh
Sum of electronic and thermal Free Energies -574.208865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0162 3.4408 -0.0005 3.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0293 -70.9043 -89.0727 0.0153 -0.5770 -0.0159

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