GENERAL INFO

Title: 000147610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -688.597133595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3055 -3.8767 -0.4330 4.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9281 -82.2222 -106.9708 2.2331 1.3836 2.2017

JOB |

Energies

Energy Value Units
SCF Done: -688.597138346 Eh
Zero-point correction 0.250845 Eh
Thermal correction to Energy 0.264974 Eh
Thermal correction to Enthalpy 0.265918 Eh
Thermal correction to Gibbs Free Energy 0.210350 Eh
Sum of electronic and zero-point Energies -688.346293 Eh
Sum of electronic and thermal Energies -688.332165 Eh
Sum of electronic and thermal Enthalpies -688.331221 Eh
Sum of electronic and thermal Free Energies -688.386788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4815 3.8103 0.4555 4.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5048 -82.4196 -106.9737 -2.6102 -1.2919 2.2710

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