GENERAL INFO

Title: 000184612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 F 1 N 3 O 3
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: -1488.38687894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6060 0.3828 -1.8777 4.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3861 -129.9256 -124.2091 13.3739 1.5855 -4.2928

JOB |

Energies

Energy Value Units
SCF Done: -1488.38688179 Eh
Zero-point correction 0.226570 Eh
Thermal correction to Energy 0.247877 Eh
Thermal correction to Enthalpy 0.248822 Eh
Thermal correction to Gibbs Free Energy 0.174770 Eh
Sum of electronic and zero-point Energies -1488.160312 Eh
Sum of electronic and thermal Energies -1488.139004 Eh
Sum of electronic and thermal Enthalpies -1488.138060 Eh
Sum of electronic and thermal Free Energies -1488.212112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4212 2.3077 0.1162 4.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4287 -120.0072 -128.8470 1.4891 4.2048 0.2536

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