GENERAL INFO

Title: 000063265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 2 F 1 N 2 O 1
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: -1780.45243799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0045 -0.9411 0.5782 2.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8829 -140.5282 -130.4097 -4.5029 0.6557 -2.9299

JOB |

Energies

Energy Value Units
SCF Done: -1780.45242643 Eh
Zero-point correction 0.205005 Eh
Thermal correction to Energy 0.222636 Eh
Thermal correction to Enthalpy 0.223580 Eh
Thermal correction to Gibbs Free Energy 0.157255 Eh
Sum of electronic and zero-point Energies -1780.247422 Eh
Sum of electronic and thermal Energies -1780.229791 Eh
Sum of electronic and thermal Enthalpies -1780.228846 Eh
Sum of electronic and thermal Free Energies -1780.295171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0339 0.8111 0.6663 2.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3012 -140.7493 -129.9836 -4.4878 -1.2165 1.6499

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