GENERAL INFO

Title: 000023519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -688.603993247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -3.5608 0.0013 3.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3714 -80.3267 -106.5416 -0.0004 -0.0009 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -688.603993246 Eh
Zero-point correction 0.249663 Eh
Thermal correction to Energy 0.264241 Eh
Thermal correction to Enthalpy 0.265186 Eh
Thermal correction to Gibbs Free Energy 0.209016 Eh
Sum of electronic and zero-point Energies -688.354330 Eh
Sum of electronic and thermal Energies -688.339752 Eh
Sum of electronic and thermal Enthalpies -688.338808 Eh
Sum of electronic and thermal Free Energies -688.394977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.5608 0.0013 3.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3714 -80.1648 -106.5416 0.0002 -0.0009 -0.0043

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