GENERAL INFO

Title: 000011938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6802
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: -594.050083663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9099 -2.2281 0.0598 2.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1833 -80.5715 -93.0533 1.0892 -0.1221 -0.3469

JOB |

Energies

Energy Value Units
SCF Done: -594.050079898 Eh
Zero-point correction 0.205916 Eh
Thermal correction to Energy 0.217197 Eh
Thermal correction to Enthalpy 0.218141 Eh
Thermal correction to Gibbs Free Energy 0.168850 Eh
Sum of electronic and zero-point Energies -593.844164 Eh
Sum of electronic and thermal Energies -593.832883 Eh
Sum of electronic and thermal Enthalpies -593.831939 Eh
Sum of electronic and thermal Free Energies -593.881230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9412 -2.2159 0.0008 2.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3431 -80.6575 -93.0631 -1.4566 -0.0037 -0.0044

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