GENERAL INFO

Title: 000237238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5ClFNO
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: -958.942626452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7663 -3.3174 0.0008 3.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9733 -60.7552 -71.6613 11.3607 -0.0016 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -958.942635211 Eh
Zero-point correction 0.107029 Eh
Thermal correction to Energy 0.116645 Eh
Thermal correction to Enthalpy 0.117589 Eh
Thermal correction to Gibbs Free Energy 0.071212 Eh
Sum of electronic and zero-point Energies -958.835606 Eh
Sum of electronic and thermal Energies -958.825990 Eh
Sum of electronic and thermal Enthalpies -958.825046 Eh
Sum of electronic and thermal Free Energies -958.871423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4466 -3.4689 0.0008 3.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9592 -59.8292 -71.6617 10.0042 -0.0019 -0.0001

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