GENERAL INFO

Title: 000135401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 1 F 6 N 2 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: -2123.19354786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9500 0.5054 3.6458 5.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7981 -180.8573 -170.7542 5.9549 6.9489 2.4804

JOB |

Energies

Energy Value Units
SCF Done: -2123.19356803 Eh
Zero-point correction 0.281329 Eh
Thermal correction to Energy 0.311093 Eh
Thermal correction to Enthalpy 0.312037 Eh
Thermal correction to Gibbs Free Energy 0.215873 Eh
Sum of electronic and zero-point Energies -2122.912239 Eh
Sum of electronic and thermal Energies -2122.882475 Eh
Sum of electronic and thermal Enthalpies -2122.881531 Eh
Sum of electronic and thermal Free Energies -2122.977695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1682 2.8120 1.9681 5.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5743 -173.3328 -178.7960 9.7968 1.4981 4.9001

Report data Creative Commons License
This HTML file Creative Commons License