GENERAL INFO

Title: 000155630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95930
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -573.815417235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 -1.6765 1.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.1418 -53.3524 -61.6539 -4.8170 0.0003 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -573.815391654 Eh
Zero-point correction 0.235491 Eh
Thermal correction to Energy 0.248236 Eh
Thermal correction to Enthalpy 0.249180 Eh
Thermal correction to Gibbs Free Energy 0.195201 Eh
Sum of electronic and zero-point Energies -573.579900 Eh
Sum of electronic and thermal Energies -573.567156 Eh
Sum of electronic and thermal Enthalpies -573.566211 Eh
Sum of electronic and thermal Free Energies -573.620191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.9392 0.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.7428 -53.7528 -61.8549 1.8285 -0.0004 -0.0008

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