GENERAL INFO

Title: 000073864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 F 6 O 2
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: -1325.64853760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2054 4.0315 -2.2081 4.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8590 -130.6794 -131.6165 6.5360 6.5298 -6.7446

JOB |

Energies

Energy Value Units
SCF Done: -1325.64853233 Eh
Zero-point correction 0.219029 Eh
Thermal correction to Energy 0.239429 Eh
Thermal correction to Enthalpy 0.240373 Eh
Thermal correction to Gibbs Free Energy 0.170393 Eh
Sum of electronic and zero-point Energies -1325.429503 Eh
Sum of electronic and thermal Energies -1325.409104 Eh
Sum of electronic and thermal Enthalpies -1325.408159 Eh
Sum of electronic and thermal Free Energies -1325.478139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3793 4.0383 2.0900 4.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6133 -129.5363 -132.4135 -6.3816 6.0367 6.9490

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