GENERAL INFO

Title: 000281674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClN
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: -1093.83865977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7166 0.8648 0.3317 2.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4424 -99.1649 -104.8689 -3.4149 -3.5052 1.0099

JOB |

Energies

Energy Value Units
SCF Done: -1093.83862272 Eh
Zero-point correction 0.244963 Eh
Thermal correction to Energy 0.260338 Eh
Thermal correction to Enthalpy 0.261282 Eh
Thermal correction to Gibbs Free Energy 0.199960 Eh
Sum of electronic and zero-point Energies -1093.593660 Eh
Sum of electronic and thermal Energies -1093.578285 Eh
Sum of electronic and thermal Enthalpies -1093.577341 Eh
Sum of electronic and thermal Free Energies -1093.638663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7058 -0.9591 -0.0125 2.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2782 -99.1287 -104.7217 4.7537 1.5187 -1.3109

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