GENERAL INFO

Title: 000238289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7Cl2FO
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: -1251.25351996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6589 -0.0833 -1.9290 2.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3489 -57.7251 -63.7889 -0.9044 -2.2623 -1.1031

JOB |

Energies

Energy Value Units
SCF Done: -1251.25351125 Eh
Zero-point correction 0.105876 Eh
Thermal correction to Energy 0.115658 Eh
Thermal correction to Enthalpy 0.116602 Eh
Thermal correction to Gibbs Free Energy 0.071228 Eh
Sum of electronic and zero-point Energies -1251.147635 Eh
Sum of electronic and thermal Energies -1251.137853 Eh
Sum of electronic and thermal Enthalpies -1251.136909 Eh
Sum of electronic and thermal Free Energies -1251.182284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3389 0.1561 2.1590 2.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0111 -58.5973 -63.0924 2.3534 1.9385 -1.8392

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