GENERAL INFO

Title: 000246704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13FO3
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: -1056.02584163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7037 0.5249 -4.0030 4.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3233 -121.1742 -129.3143 -2.3671 4.0814 1.1136

JOB |

Energies

Energy Value Units
SCF Done: -1056.02584855 Eh
Zero-point correction 0.265897 Eh
Thermal correction to Energy 0.285328 Eh
Thermal correction to Enthalpy 0.286272 Eh
Thermal correction to Gibbs Free Energy 0.216183 Eh
Sum of electronic and zero-point Energies -1055.759952 Eh
Sum of electronic and thermal Energies -1055.740521 Eh
Sum of electronic and thermal Enthalpies -1055.739577 Eh
Sum of electronic and thermal Free Energies -1055.809666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1236 1.0645 3.6824 4.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7934 -122.7425 -128.8478 -0.9258 1.1888 -3.6940

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