GENERAL INFO

Title: 000050465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 2 F 1 N 2 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: -1623.89589886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1601 -1.3572 0.0239 1.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4007 -104.8717 -98.2502 -21.1883 -0.0309 -0.0738

JOB |

Energies

Energy Value Units
SCF Done: -1623.89589664 Eh
Zero-point correction 0.121237 Eh
Thermal correction to Energy 0.135961 Eh
Thermal correction to Enthalpy 0.136905 Eh
Thermal correction to Gibbs Free Energy 0.076596 Eh
Sum of electronic and zero-point Energies -1623.774660 Eh
Sum of electronic and thermal Energies -1623.759936 Eh
Sum of electronic and thermal Enthalpies -1623.758992 Eh
Sum of electronic and thermal Free Energies -1623.819301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1067 1.4011 -0.0216 1.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6970 -103.5883 -98.2503 21.5658 0.0773 -0.0921

Report data Creative Commons License
This HTML file Creative Commons License