GENERAL INFO

Title: 000103786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 F 2 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: -888.551130214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0974 1.2282 0.8594 2.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3445 -118.2984 -91.8257 3.2656 2.6564 3.5879

JOB |

Energies

Energy Value Units
SCF Done: -888.551051603 Eh
Zero-point correction 0.202365 Eh
Thermal correction to Energy 0.217621 Eh
Thermal correction to Enthalpy 0.218566 Eh
Thermal correction to Gibbs Free Energy 0.157620 Eh
Sum of electronic and zero-point Energies -888.348687 Eh
Sum of electronic and thermal Energies -888.333430 Eh
Sum of electronic and thermal Enthalpies -888.332486 Eh
Sum of electronic and thermal Free Energies -888.393432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1096 -1.3548 0.5987 2.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3786 -116.1554 -93.9542 3.5976 -1.8361 -8.0360

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