GENERAL INFO

Title: 000179076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 F 3 N 3 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: -1537.76127384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5231 4.2161 -2.8817 5.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4400 -131.4475 -139.1836 -9.0768 -12.2911 3.5503

JOB |

Energies

Energy Value Units
SCF Done: -1537.76125834 Eh
Zero-point correction 0.229406 Eh
Thermal correction to Energy 0.249474 Eh
Thermal correction to Enthalpy 0.250418 Eh
Thermal correction to Gibbs Free Energy 0.176327 Eh
Sum of electronic and zero-point Energies -1537.531852 Eh
Sum of electronic and thermal Energies -1537.511785 Eh
Sum of electronic and thermal Enthalpies -1537.510840 Eh
Sum of electronic and thermal Free Energies -1537.584931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5465 4.7778 1.7698 5.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0765 -131.2054 -137.9139 5.0142 -13.7908 -4.1009

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