GENERAL INFO

Title: prod9dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C15H10N
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -631.825302536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2463 1.8091 -0.4207 2.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5549 -56.3631 -80.5865 -3.6699 -0.6179 0.8293

JOB |

Energies

Energy Value Units
SCF Done: -631.825302536 Eh
Zero-point correction 0.203069 Eh
Thermal correction to Energy 0.216120 Eh
Thermal correction to Enthalpy 0.217065 Eh
Thermal correction to Gibbs Free Energy 0.161174 Eh
Sum of electronic and zero-point Energies -631.622233 Eh
Sum of electronic and thermal Energies -631.609182 Eh
Sum of electronic and thermal Enthalpies -631.608238 Eh
Sum of electronic and thermal Free Energies -631.664128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2463 1.8091 -0.4207 2.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5549 -56.3631 -80.5865 -3.6699 -0.6179 0.8293

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