GENERAL INFO

Title: 000245479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H8FNO3
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: -1031.61935982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4675 -3.7484 0.8534 5.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5000 -131.1576 -127.9052 -13.2431 1.6461 -6.4581

JOB |

Energies

Energy Value Units
SCF Done: -1031.61935949 Eh
Zero-point correction 0.204403 Eh
Thermal correction to Energy 0.220956 Eh
Thermal correction to Enthalpy 0.221900 Eh
Thermal correction to Gibbs Free Energy 0.159304 Eh
Sum of electronic and zero-point Energies -1031.414956 Eh
Sum of electronic and thermal Energies -1031.398404 Eh
Sum of electronic and thermal Enthalpies -1031.397459 Eh
Sum of electronic and thermal Free Energies -1031.460056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4742 -3.7456 0.8389 5.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4259 -131.0349 -127.9263 -13.1904 1.6104 -6.5091

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