GENERAL INFO

Title: 000013695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1
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: -594.065903891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7233 1.7446 0.0039 2.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0425 -67.2203 -96.0436 3.6724 0.0102 0.0148

JOB |

Energies

Energy Value Units
SCF Done: -594.065888453 Eh
Zero-point correction 0.207650 Eh
Thermal correction to Energy 0.219002 Eh
Thermal correction to Enthalpy 0.219946 Eh
Thermal correction to Gibbs Free Energy 0.170780 Eh
Sum of electronic and zero-point Energies -593.858238 Eh
Sum of electronic and thermal Energies -593.846886 Eh
Sum of electronic and thermal Enthalpies -593.845942 Eh
Sum of electronic and thermal Free Energies -593.895108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7889 1.6774 0.0039 2.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8504 -67.6583 -96.0441 3.7975 0.0105 0.0141

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