GENERAL INFO

Title: 000233290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2
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: -649.344867844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0551 -0.2422 0.6630 3.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3798 -75.4313 -102.1151 8.6738 -1.0685 0.8615

JOB |

Energies

Energy Value Units
SCF Done: -649.344868990 Eh
Zero-point correction 0.223558 Eh
Thermal correction to Energy 0.236254 Eh
Thermal correction to Enthalpy 0.237198 Eh
Thermal correction to Gibbs Free Energy 0.184275 Eh
Sum of electronic and zero-point Energies -649.121311 Eh
Sum of electronic and thermal Energies -649.108615 Eh
Sum of electronic and thermal Enthalpies -649.107671 Eh
Sum of electronic and thermal Free Energies -649.160594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0613 -0.1901 0.6512 3.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4896 -75.6963 -102.1498 8.5906 -0.9160 0.7506

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