GENERAL INFO

Title: 000213792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14ClFN2
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: -1172.15548724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5164 -3.0649 -0.2790 5.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0045 -101.9719 -102.9332 2.3848 3.4721 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1172.15544527 Eh
Zero-point correction 0.241402 Eh
Thermal correction to Energy 0.257929 Eh
Thermal correction to Enthalpy 0.258873 Eh
Thermal correction to Gibbs Free Energy 0.193928 Eh
Sum of electronic and zero-point Energies -1171.914044 Eh
Sum of electronic and thermal Energies -1171.897517 Eh
Sum of electronic and thermal Enthalpies -1171.896572 Eh
Sum of electronic and thermal Free Energies -1171.961517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8336 -2.5472 0.1129 5.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9149 -102.3305 -103.3144 -3.1227 3.1918 0.7774

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