GENERAL INFO

Title: 000264965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N
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: -633.266222344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1940 -0.0049 0.8474 5.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1355 -80.7824 -99.7315 0.0986 -2.0647 -0.0817

JOB |

Energies

Energy Value Units
SCF Done: -633.266219133 Eh
Zero-point correction 0.232637 Eh
Thermal correction to Energy 0.246412 Eh
Thermal correction to Enthalpy 0.247357 Eh
Thermal correction to Gibbs Free Energy 0.188957 Eh
Sum of electronic and zero-point Energies -633.033582 Eh
Sum of electronic and thermal Energies -633.019807 Eh
Sum of electronic and thermal Enthalpies -633.018863 Eh
Sum of electronic and thermal Free Energies -633.077263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1977 0.0000 0.8248 5.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0594 -80.7818 -99.7128 0.0001 1.9986 0.0015

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