GENERAL INFO

Title: 000293430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9F6NO3
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: -1302.66787092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2921 4.0636 -1.6798 4.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8660 -112.0151 -123.1820 5.5943 -3.5493 -1.7570

JOB |

Energies

Energy Value Units
SCF Done: -1302.66788703 Eh
Zero-point correction 0.192113 Eh
Thermal correction to Energy 0.212850 Eh
Thermal correction to Enthalpy 0.213794 Eh
Thermal correction to Gibbs Free Energy 0.139937 Eh
Sum of electronic and zero-point Energies -1302.475774 Eh
Sum of electronic and thermal Energies -1302.455037 Eh
Sum of electronic and thermal Enthalpies -1302.454093 Eh
Sum of electronic and thermal Free Energies -1302.527950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3904 3.6989 -2.3634 4.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7147 -113.5307 -122.1213 4.8049 -4.2557 -3.4113

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