GENERAL INFO

Title: 000260392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2FO
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: -1634.19096970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0259 1.4327 0.5487 3.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3367 -121.8435 -110.4587 -5.4257 -2.3287 1.1463

JOB |

Energies

Energy Value Units
SCF Done: -1634.19101974 Eh
Zero-point correction 0.209910 Eh
Thermal correction to Energy 0.226495 Eh
Thermal correction to Enthalpy 0.227439 Eh
Thermal correction to Gibbs Free Energy 0.163357 Eh
Sum of electronic and zero-point Energies -1633.981110 Eh
Sum of electronic and thermal Energies -1633.964525 Eh
Sum of electronic and thermal Enthalpies -1633.963581 Eh
Sum of electronic and thermal Free Energies -1634.027663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0064 1.3451 -0.8157 3.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5542 -121.1139 -110.5513 5.2281 -3.3469 1.0282

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