GENERAL INFO

Title: 000238394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145558
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: -1251.24884845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3559 -1.0712 -1.0762 2.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9829 -64.0511 -60.0729 -1.1921 -0.5629 -3.7967

JOB |

Energies

Energy Value Units
SCF Done: -1251.24878429 Eh
Zero-point correction 0.106937 Eh
Thermal correction to Energy 0.116689 Eh
Thermal correction to Enthalpy 0.117633 Eh
Thermal correction to Gibbs Free Energy 0.071530 Eh
Sum of electronic and zero-point Energies -1251.141847 Eh
Sum of electronic and thermal Energies -1251.132095 Eh
Sum of electronic and thermal Enthalpies -1251.131151 Eh
Sum of electronic and thermal Free Energies -1251.177254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1605 0.6386 -1.6678 2.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0892 -60.1126 -64.2573 -0.8955 1.4518 3.8800

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