GENERAL INFO

Title: 000295215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClFNO2
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: -1304.06761677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5295 -0.5277 -0.6196 1.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4453 -114.4672 -117.8536 -12.4713 2.7064 3.4329

JOB |

Energies

Energy Value Units
SCF Done: -1304.06758311 Eh
Zero-point correction 0.218756 Eh
Thermal correction to Energy 0.235337 Eh
Thermal correction to Enthalpy 0.236281 Eh
Thermal correction to Gibbs Free Energy 0.171544 Eh
Sum of electronic and zero-point Energies -1303.848827 Eh
Sum of electronic and thermal Energies -1303.832247 Eh
Sum of electronic and thermal Enthalpies -1303.831302 Eh
Sum of electronic and thermal Free Energies -1303.896039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4655 -0.1199 0.9143 1.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9731 -115.7157 -114.1844 11.9262 4.4383 2.7232

Report data Creative Commons License
This HTML file Creative Commons License