GENERAL INFO

Title: 000174573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 1 F 3 N 1 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: -1690.64526331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4751 -0.4538 0.5213 2.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5826 -131.0392 -141.9118 0.6741 -5.9987 6.1039

JOB |

Energies

Energy Value Units
SCF Done: -1690.64528405 Eh
Zero-point correction 0.211176 Eh
Thermal correction to Energy 0.232710 Eh
Thermal correction to Enthalpy 0.233655 Eh
Thermal correction to Gibbs Free Energy 0.157508 Eh
Sum of electronic and zero-point Energies -1690.434108 Eh
Sum of electronic and thermal Energies -1690.412574 Eh
Sum of electronic and thermal Enthalpies -1690.411629 Eh
Sum of electronic and thermal Free Energies -1690.487776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5051 -0.4190 0.3898 2.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9877 -133.8191 -139.1071 -0.8952 -5.6229 7.4943

Report data Creative Commons License
This HTML file Creative Commons License