GENERAL INFO

Title: 000006837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -594.003143064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0893 -3.7343 1.7452 4.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8025 -98.6489 -82.8601 -2.2795 4.7682 5.8128

JOB |

Energies

Energy Value Units
SCF Done: -594.003153702 Eh
Zero-point correction 0.204287 Eh
Thermal correction to Energy 0.216651 Eh
Thermal correction to Enthalpy 0.217595 Eh
Thermal correction to Gibbs Free Energy 0.162801 Eh
Sum of electronic and zero-point Energies -593.798867 Eh
Sum of electronic and thermal Energies -593.786503 Eh
Sum of electronic and thermal Enthalpies -593.785559 Eh
Sum of electronic and thermal Free Energies -593.840353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0995 -4.0159 -0.9293 4.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3856 -100.8059 -81.2816 2.1203 3.9625 -2.1591

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