GENERAL INFO

Title: 000169161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -633.214065966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4842 -0.0050 0.0126 0.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9581 -83.0193 -96.8972 -0.0723 -0.4403 0.4688

JOB |

Energies

Energy Value Units
SCF Done: -633.214057333 Eh
Zero-point correction 0.234952 Eh
Thermal correction to Energy 0.246557 Eh
Thermal correction to Enthalpy 0.247501 Eh
Thermal correction to Gibbs Free Energy 0.196661 Eh
Sum of electronic and zero-point Energies -632.979105 Eh
Sum of electronic and thermal Energies -632.967500 Eh
Sum of electronic and thermal Enthalpies -632.966556 Eh
Sum of electronic and thermal Free Energies -633.017397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4844 0.0037 0.0079 0.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9284 -83.0358 -96.8873 -0.0638 0.3342 -0.6755

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