GENERAL INFO

Title: 000295104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClFNO
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: -1189.68659184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6613 3.0587 0.2807 3.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5383 -102.6456 -108.9489 11.8314 1.2092 1.7797

JOB |

Energies

Energy Value Units
SCF Done: -1189.68659423 Eh
Zero-point correction 0.186890 Eh
Thermal correction to Energy 0.201167 Eh
Thermal correction to Enthalpy 0.202112 Eh
Thermal correction to Gibbs Free Energy 0.143639 Eh
Sum of electronic and zero-point Energies -1189.499704 Eh
Sum of electronic and thermal Energies -1189.485427 Eh
Sum of electronic and thermal Enthalpies -1189.484483 Eh
Sum of electronic and thermal Free Energies -1189.542955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8032 2.9869 0.1445 3.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2908 -100.9873 -109.0154 10.9536 0.9368 1.9456

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