GENERAL INFO

Title: 000261383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8F2O2
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: -925.414076557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0353 2.3423 -0.2037 4.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7189 -114.1580 -110.6002 -8.3805 0.9824 0.5132

JOB |

Energies

Energy Value Units
SCF Done: -925.414103866 Eh
Zero-point correction 0.187233 Eh
Thermal correction to Energy 0.201864 Eh
Thermal correction to Enthalpy 0.202809 Eh
Thermal correction to Gibbs Free Energy 0.144440 Eh
Sum of electronic and zero-point Energies -925.226871 Eh
Sum of electronic and thermal Energies -925.212239 Eh
Sum of electronic and thermal Enthalpies -925.211295 Eh
Sum of electronic and thermal Free Energies -925.269664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0261 -2.3671 -0.0040 4.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1627 -114.4021 -110.5350 -8.3076 -0.0101 -0.2476

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