GENERAL INFO

Title: 000267299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10ClF
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: -794.005462398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6692 -1.3802 1.1350 3.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0694 -54.8523 -54.9500 -1.6624 0.5402 2.0780

JOB |

Energies

Energy Value Units
SCF Done: -794.005440686 Eh
Zero-point correction 0.144628 Eh
Thermal correction to Energy 0.154540 Eh
Thermal correction to Enthalpy 0.155485 Eh
Thermal correction to Gibbs Free Energy 0.110069 Eh
Sum of electronic and zero-point Energies -793.860813 Eh
Sum of electronic and thermal Energies -793.850900 Eh
Sum of electronic and thermal Enthalpies -793.849956 Eh
Sum of electronic and thermal Free Energies -793.895372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5918 1.2161 -1.4573 3.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7065 -54.4363 -55.4168 0.9871 -0.6180 2.1476

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