GENERAL INFO

Title: 000011886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6848
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: -594.050442474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2371 -1.6466 -0.0001 1.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1600 -78.2285 -93.0926 0.2814 -0.0005 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -594.050438600 Eh
Zero-point correction 0.206088 Eh
Thermal correction to Energy 0.217294 Eh
Thermal correction to Enthalpy 0.218238 Eh
Thermal correction to Gibbs Free Energy 0.169241 Eh
Sum of electronic and zero-point Energies -593.844350 Eh
Sum of electronic and thermal Energies -593.833145 Eh
Sum of electronic and thermal Enthalpies -593.832201 Eh
Sum of electronic and thermal Free Energies -593.881198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2719 -1.6412 0.0001 1.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1324 -78.1344 -93.0928 -0.1989 -0.0005 0.0004

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