GENERAL INFO

Title: 000090935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 2 F 1 N 1 O 2
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: -1570.74229751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6910 2.3799 -1.9838 3.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0739 -89.7634 -106.5130 6.3261 2.4446 3.3025

JOB |

Energies

Energy Value Units
SCF Done: -1570.74229684 Eh
Zero-point correction 0.134026 Eh
Thermal correction to Energy 0.148086 Eh
Thermal correction to Enthalpy 0.149030 Eh
Thermal correction to Gibbs Free Energy 0.091481 Eh
Sum of electronic and zero-point Energies -1570.608271 Eh
Sum of electronic and thermal Energies -1570.594211 Eh
Sum of electronic and thermal Enthalpies -1570.593266 Eh
Sum of electronic and thermal Free Energies -1570.650815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8747 -2.3439 -1.9545 3.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1235 -89.4164 -106.2712 6.2353 -3.2985 -3.0570

Report data Creative Commons License
This HTML file Creative Commons License