GENERAL INFO

Title: 000164349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 F 5 N 2 O 4
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: -1984.80487218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3226 -1.9506 1.5236 2.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5968 -163.3108 -176.6662 -9.3424 -9.5813 7.6629

JOB |

Energies

Energy Value Units
SCF Done: -1984.80491714 Eh
Zero-point correction 0.265078 Eh
Thermal correction to Energy 0.291840 Eh
Thermal correction to Enthalpy 0.292784 Eh
Thermal correction to Gibbs Free Energy 0.203336 Eh
Sum of electronic and zero-point Energies -1984.539839 Eh
Sum of electronic and thermal Energies -1984.513077 Eh
Sum of electronic and thermal Enthalpies -1984.512133 Eh
Sum of electronic and thermal Free Energies -1984.601581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5039 -1.6619 1.6886 2.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9269 -159.7648 -177.1952 -9.3957 -8.7734 8.0496

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