GENERAL INFO

Title: 000009212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8196
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: -594.029667638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0648 -0.0004 1.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7854 -72.2095 -96.0591 0.0001 -0.0001 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -594.029667637 Eh
Zero-point correction 0.207421 Eh
Thermal correction to Energy 0.218414 Eh
Thermal correction to Enthalpy 0.219358 Eh
Thermal correction to Gibbs Free Energy 0.169785 Eh
Sum of electronic and zero-point Energies -593.822246 Eh
Sum of electronic and thermal Energies -593.811254 Eh
Sum of electronic and thermal Enthalpies -593.810310 Eh
Sum of electronic and thermal Free Energies -593.859883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0648 -0.0004 1.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7854 -72.2316 -96.0591 0.0000 -0.0001 0.0028

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