GENERAL INFO

Title: 000279571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11ClFNO3
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: -1531.42589088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9784 -0.5599 -0.7996 6.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7960 -138.2647 -159.8163 -8.7880 -13.5679 3.4804

JOB |

Energies

Energy Value Units
SCF Done: -1531.42586758 Eh
Zero-point correction 0.243410 Eh
Thermal correction to Energy 0.264052 Eh
Thermal correction to Enthalpy 0.264996 Eh
Thermal correction to Gibbs Free Energy 0.192175 Eh
Sum of electronic and zero-point Energies -1531.182458 Eh
Sum of electronic and thermal Energies -1531.161816 Eh
Sum of electronic and thermal Enthalpies -1531.160871 Eh
Sum of electronic and thermal Free Energies -1531.233692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0198 0.1069 -0.6683 6.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7963 -158.4068 -141.2040 6.4936 -14.2542 8.2031

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