GENERAL INFO

Title: 000011913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6824
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: -594.046380379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -2.7366 -0.1282 2.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9284 -79.4155 -93.0526 0.0023 0.0001 0.2066

JOB |

Energies

Energy Value Units
SCF Done: -594.046380379 Eh
Zero-point correction 0.206007 Eh
Thermal correction to Energy 0.216500 Eh
Thermal correction to Enthalpy 0.217444 Eh
Thermal correction to Gibbs Free Energy 0.169927 Eh
Sum of electronic and zero-point Energies -593.840373 Eh
Sum of electronic and thermal Energies -593.829880 Eh
Sum of electronic and thermal Enthalpies -593.828936 Eh
Sum of electronic and thermal Free Energies -593.876454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 2.7366 0.1282 2.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9284 -79.7443 -93.0518 -0.0019 -0.0001 0.2068

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