GENERAL INFO

Title: 000187804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111252
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: -747.486884855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7006 -1.2634 0.1574 2.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2962 -91.6013 -119.4701 -1.3443 -0.1356 1.3572

JOB |

Energies

Energy Value Units
SCF Done: -747.486864818 Eh
Zero-point correction 0.253551 Eh
Thermal correction to Energy 0.267346 Eh
Thermal correction to Enthalpy 0.268290 Eh
Thermal correction to Gibbs Free Energy 0.212326 Eh
Sum of electronic and zero-point Energies -747.233314 Eh
Sum of electronic and thermal Energies -747.219519 Eh
Sum of electronic and thermal Enthalpies -747.218575 Eh
Sum of electronic and thermal Free Energies -747.274538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7053 1.2525 -0.1886 2.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3779 -91.5628 -119.5196 1.3257 0.1226 0.6344

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