GENERAL INFO

Title: 000092718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 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: -747.495612697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6192 -1.3124 0.0083 2.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2153 -87.8263 -120.3982 -6.3027 0.0365 -0.0281

JOB |

Energies

Energy Value Units
SCF Done: -747.495562628 Eh
Zero-point correction 0.253719 Eh
Thermal correction to Energy 0.267778 Eh
Thermal correction to Enthalpy 0.268722 Eh
Thermal correction to Gibbs Free Energy 0.213331 Eh
Sum of electronic and zero-point Energies -747.241844 Eh
Sum of electronic and thermal Energies -747.227785 Eh
Sum of electronic and thermal Enthalpies -747.226841 Eh
Sum of electronic and thermal Free Energies -747.282232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6495 1.2502 0.0083 2.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1265 -88.1999 -120.3972 -6.1772 -0.0365 0.0268

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