GENERAL INFO

Title: 000261768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9F4NO
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: -1105.09311816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2422 -2.7492 0.0024 6.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3631 -122.4568 -118.1179 -18.7423 0.0202 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -1105.09311844 Eh
Zero-point correction 0.204888 Eh
Thermal correction to Energy 0.222078 Eh
Thermal correction to Enthalpy 0.223022 Eh
Thermal correction to Gibbs Free Energy 0.159607 Eh
Sum of electronic and zero-point Energies -1104.888231 Eh
Sum of electronic and thermal Energies -1104.871041 Eh
Sum of electronic and thermal Enthalpies -1104.870097 Eh
Sum of electronic and thermal Free Energies -1104.933511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2447 2.7435 0.0004 6.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1055 -122.4570 -118.1179 18.8248 0.0022 -0.0001

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