GENERAL INFO

Title: 000255347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13ClFNO2
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: -1076.90688521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7705 -1.7683 -2.1499 3.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1494 -90.4758 -85.5945 -10.8832 -12.9241 -0.9796

JOB |

Energies

Energy Value Units
SCF Done: -1076.90690306 Eh
Zero-point correction 0.205223 Eh
Thermal correction to Energy 0.220550 Eh
Thermal correction to Enthalpy 0.221494 Eh
Thermal correction to Gibbs Free Energy 0.159501 Eh
Sum of electronic and zero-point Energies -1076.701680 Eh
Sum of electronic and thermal Energies -1076.686353 Eh
Sum of electronic and thermal Enthalpies -1076.685409 Eh
Sum of electronic and thermal Free Energies -1076.747402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3718 -2.2942 1.9335 3.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7406 -85.0833 -84.8521 12.8566 -10.6623 -2.4392

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