GENERAL INFO

Title: 000087694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -999.166017428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0728 0.5471 0.0000 2.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8767 -81.1314 -83.5913 -4.8925 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -999.165993074 Eh
Zero-point correction 0.141775 Eh
Thermal correction to Energy 0.152670 Eh
Thermal correction to Enthalpy 0.153614 Eh
Thermal correction to Gibbs Free Energy 0.104574 Eh
Sum of electronic and zero-point Energies -999.024218 Eh
Sum of electronic and thermal Energies -999.013323 Eh
Sum of electronic and thermal Enthalpies -999.012379 Eh
Sum of electronic and thermal Free Energies -999.061419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0481 -0.6329 0.0000 2.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7686 -81.1503 -83.5906 -4.1259 -0.0002 0.0002

Report data Creative Commons License
This HTML file Creative Commons License