GENERAL INFO

Title: 000162090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 1 F 3 N 1 O 5
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: -1765.79200921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1673 0.6081 0.6876 1.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3887 -139.4252 -149.7456 2.1548 -3.6137 -7.4681

JOB |

Energies

Energy Value Units
SCF Done: -1765.79203892 Eh
Zero-point correction 0.215729 Eh
Thermal correction to Energy 0.238755 Eh
Thermal correction to Enthalpy 0.239699 Eh
Thermal correction to Gibbs Free Energy 0.158566 Eh
Sum of electronic and zero-point Energies -1765.576310 Eh
Sum of electronic and thermal Energies -1765.553284 Eh
Sum of electronic and thermal Enthalpies -1765.552340 Eh
Sum of electronic and thermal Free Energies -1765.633473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2562 -0.5326 0.5858 1.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4155 -143.8458 -147.1713 8.7369 5.7018 8.1121

Report data Creative Commons License
This HTML file Creative Commons License