GENERAL INFO

Title: 000170172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102542
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: -594.056289449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7469 -2.6089 -0.0581 2.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1901 -79.7562 -92.9276 8.4887 0.1603 0.0108

JOB |

Energies

Energy Value Units
SCF Done: -594.056332038 Eh
Zero-point correction 0.206328 Eh
Thermal correction to Energy 0.217758 Eh
Thermal correction to Enthalpy 0.218702 Eh
Thermal correction to Gibbs Free Energy 0.168144 Eh
Sum of electronic and zero-point Energies -593.850004 Eh
Sum of electronic and thermal Energies -593.838574 Eh
Sum of electronic and thermal Enthalpies -593.837630 Eh
Sum of electronic and thermal Free Energies -593.888188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6339 -2.6385 0.0591 2.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4010 -80.7081 -92.9283 -8.1037 0.1780 -0.0208

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