GENERAL INFO

Title: 000278145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13N
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: -747.445317608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2637 -1.8747 3.8795 4.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8314 -103.5396 -117.7207 -6.4885 8.2484 7.9054

JOB |

Energies

Energy Value Units
SCF Done: -747.445329992 Eh
Zero-point correction 0.250877 Eh
Thermal correction to Energy 0.265774 Eh
Thermal correction to Enthalpy 0.266718 Eh
Thermal correction to Gibbs Free Energy 0.206814 Eh
Sum of electronic and zero-point Energies -747.194453 Eh
Sum of electronic and thermal Energies -747.179556 Eh
Sum of electronic and thermal Enthalpies -747.178612 Eh
Sum of electronic and thermal Free Energies -747.238516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5258 -1.3044 4.0163 4.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1021 -102.4322 -118.5222 1.2821 -11.6827 4.8087

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