GENERAL INFO

Title: 000013698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9819
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: -594.051240297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3819 1.2641 0.2873 1.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2393 -73.0521 -95.1962 0.5491 -0.0953 0.3065

JOB |

Energies

Energy Value Units
SCF Done: -594.051239381 Eh
Zero-point correction 0.207243 Eh
Thermal correction to Energy 0.218352 Eh
Thermal correction to Enthalpy 0.219296 Eh
Thermal correction to Gibbs Free Energy 0.169563 Eh
Sum of electronic and zero-point Energies -593.843996 Eh
Sum of electronic and thermal Energies -593.832887 Eh
Sum of electronic and thermal Enthalpies -593.831943 Eh
Sum of electronic and thermal Free Energies -593.881676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3809 -1.2633 -0.2960 1.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2618 -73.0948 -95.1923 -0.5846 0.0863 0.4509

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