GENERAL INFO

Title: 000064065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 1 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: -1321.08509137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8327 2.8040 1.5338 4.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1816 -128.5544 -118.1737 -6.8576 3.6194 -0.0682

JOB |

Energies

Energy Value Units
SCF Done: -1321.08508215 Eh
Zero-point correction 0.213604 Eh
Thermal correction to Energy 0.230115 Eh
Thermal correction to Enthalpy 0.231059 Eh
Thermal correction to Gibbs Free Energy 0.168447 Eh
Sum of electronic and zero-point Energies -1320.871478 Eh
Sum of electronic and thermal Energies -1320.854967 Eh
Sum of electronic and thermal Enthalpies -1320.854023 Eh
Sum of electronic and thermal Free Energies -1320.916635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8272 2.4373 -2.0770 4.9902

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7540 -128.0715 -117.6063 8.4280 3.4147 1.6883

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