GENERAL INFO

Title: 000165116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -687.783780828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9928 0.1158 -0.3938 6.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9648 -65.2651 -100.9799 -2.5033 -0.3534 0.5040

JOB |

Energies

Energy Value Units
SCF Done: -687.783787772 Eh
Zero-point correction 0.244504 Eh
Thermal correction to Energy 0.256766 Eh
Thermal correction to Enthalpy 0.257711 Eh
Thermal correction to Gibbs Free Energy 0.206219 Eh
Sum of electronic and zero-point Energies -687.539284 Eh
Sum of electronic and thermal Energies -687.527021 Eh
Sum of electronic and thermal Enthalpies -687.526077 Eh
Sum of electronic and thermal Free Energies -687.577569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8428 -0.0702 0.3547 5.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2896 -65.3084 -100.9891 2.0675 -0.4254 -0.3567

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