GENERAL INFO

Title: 000215536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15ClFNO3
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: -1571.90445429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0724 1.7924 -0.6680 4.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9577 -154.9082 -152.6155 -15.7225 1.0290 -0.1991

JOB |

Energies

Energy Value Units
SCF Done: -1571.90446774 Eh
Zero-point correction 0.294489 Eh
Thermal correction to Energy 0.317274 Eh
Thermal correction to Enthalpy 0.318218 Eh
Thermal correction to Gibbs Free Energy 0.240628 Eh
Sum of electronic and zero-point Energies -1571.609979 Eh
Sum of electronic and thermal Energies -1571.587194 Eh
Sum of electronic and thermal Enthalpies -1571.586250 Eh
Sum of electronic and thermal Free Energies -1571.663840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3060 -1.3049 -0.0643 4.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8689 -157.5008 -154.4359 -12.4465 5.2266 3.2384

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