GENERAL INFO

Title: 000189979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116732
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: -747.481247407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2378 -1.1705 0.2427 2.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8848 -92.6307 -119.4412 1.3360 -0.5806 0.1985

JOB |

Energies

Energy Value Units
SCF Done: -747.481248027 Eh
Zero-point correction 0.253217 Eh
Thermal correction to Energy 0.267038 Eh
Thermal correction to Enthalpy 0.267983 Eh
Thermal correction to Gibbs Free Energy 0.212055 Eh
Sum of electronic and zero-point Energies -747.228031 Eh
Sum of electronic and thermal Energies -747.214210 Eh
Sum of electronic and thermal Enthalpies -747.213265 Eh
Sum of electronic and thermal Free Energies -747.269193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2397 -1.1649 -0.2512 2.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9810 -92.6627 -119.4458 -1.2773 -0.5247 0.1271

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