GENERAL INFO

Title: 000261391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9FO2
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: -826.262383806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0162 3.5125 -0.3384 3.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7992 -101.0631 -107.1351 -17.0052 1.4677 0.1299

JOB |

Energies

Energy Value Units
SCF Done: -826.262374642 Eh
Zero-point correction 0.195623 Eh
Thermal correction to Energy 0.209282 Eh
Thermal correction to Enthalpy 0.210226 Eh
Thermal correction to Gibbs Free Energy 0.153562 Eh
Sum of electronic and zero-point Energies -826.066752 Eh
Sum of electronic and thermal Energies -826.053093 Eh
Sum of electronic and thermal Enthalpies -826.052149 Eh
Sum of electronic and thermal Free Energies -826.108812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0613 -3.5280 0.0439 3.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2406 -100.6764 -107.0684 17.2572 -0.0679 0.4987

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