GENERAL INFO

Title: 000075013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 F 1 N 1
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: -845.743154908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6338 2.6548 -0.0048 3.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6160 -51.2268 -62.2925 3.3960 -0.0141 -0.0082

JOB |

Energies

Energy Value Units
SCF Done: -845.743154090 Eh
Zero-point correction 0.097241 Eh
Thermal correction to Energy 0.105287 Eh
Thermal correction to Enthalpy 0.106232 Eh
Thermal correction to Gibbs Free Energy 0.064403 Eh
Sum of electronic and zero-point Energies -845.645913 Eh
Sum of electronic and thermal Energies -845.637867 Eh
Sum of electronic and thermal Enthalpies -845.636923 Eh
Sum of electronic and thermal Free Energies -845.678751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9893 3.1666 0.0046 3.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0412 -48.9622 -62.2920 -1.2743 -0.0090 0.0121

Report data Creative Commons License
This HTML file Creative Commons License