GENERAL INFO

Title: 000150701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99778
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: -650.519011706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8685 -2.0007 0.1084 2.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9824 -77.3230 -105.7278 5.2072 -0.1596 -1.2509

JOB |

Energies

Energy Value Units
SCF Done: -650.519020098 Eh
Zero-point correction 0.243670 Eh
Thermal correction to Energy 0.258293 Eh
Thermal correction to Enthalpy 0.259238 Eh
Thermal correction to Gibbs Free Energy 0.201573 Eh
Sum of electronic and zero-point Energies -650.275350 Eh
Sum of electronic and thermal Energies -650.260727 Eh
Sum of electronic and thermal Enthalpies -650.259782 Eh
Sum of electronic and thermal Free Energies -650.317447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8666 -2.0055 0.0128 2.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0086 -77.4004 -105.7828 5.2544 -0.0381 0.0083

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