GENERAL INFO

Title: 000257244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClF2N
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: -1101.88545654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0710 -0.7375 -1.6818 1.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0098 -85.5897 -89.6833 -7.5138 -7.8634 7.3985

JOB |

Energies

Energy Value Units
SCF Done: -1101.88545861 Eh
Zero-point correction 0.202411 Eh
Thermal correction to Energy 0.216469 Eh
Thermal correction to Enthalpy 0.217413 Eh
Thermal correction to Gibbs Free Energy 0.159374 Eh
Sum of electronic and zero-point Energies -1101.683048 Eh
Sum of electronic and thermal Energies -1101.668990 Eh
Sum of electronic and thermal Enthalpies -1101.668045 Eh
Sum of electronic and thermal Free Energies -1101.726085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0447 0.8046 -1.6518 1.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5166 -84.1783 -89.9574 -5.8807 6.6575 -7.7281

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