GENERAL INFO

Title: 000112968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -924.236268667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9029 -0.1216 -0.0053 0.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5225 -74.1387 -74.6049 -3.7992 -0.0172 0.0230

JOB |

Energies

Energy Value Units
SCF Done: -924.236265639 Eh
Zero-point correction 0.152689 Eh
Thermal correction to Energy 0.163746 Eh
Thermal correction to Enthalpy 0.164690 Eh
Thermal correction to Gibbs Free Energy 0.114997 Eh
Sum of electronic and zero-point Energies -924.083576 Eh
Sum of electronic and thermal Energies -924.072520 Eh
Sum of electronic and thermal Enthalpies -924.071576 Eh
Sum of electronic and thermal Free Energies -924.121269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8990 0.1465 -0.0057 0.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8717 -73.9877 -74.6048 -3.9972 0.0250 -0.0240

Report data Creative Commons License
This HTML file Creative Commons License