GENERAL INFO

Title: 000152420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -650.529276543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1138 2.0378 0.0060 3.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5793 -77.7984 -98.7257 -1.4543 0.4216 3.5215

JOB |

Energies

Energy Value Units
SCF Done: -650.529270044 Eh
Zero-point correction 0.245424 Eh
Thermal correction to Energy 0.258715 Eh
Thermal correction to Enthalpy 0.259659 Eh
Thermal correction to Gibbs Free Energy 0.204880 Eh
Sum of electronic and zero-point Energies -650.283846 Eh
Sum of electronic and thermal Energies -650.270555 Eh
Sum of electronic and thermal Enthalpies -650.269611 Eh
Sum of electronic and thermal Free Energies -650.324390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8013 3.2565 -0.0079 3.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2072 -102.7180 -98.7350 -0.0760 -3.4559 -0.6952

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