GENERAL INFO

Title: 000223301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8F2O3
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: -924.444638744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7055 -5.3024 0.4817 5.5907

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5100 -95.2545 -103.6885 12.4801 1.8501 0.0940

JOB |

Energies

Energy Value Units
SCF Done: -924.444672382 Eh
Zero-point correction 0.178005 Eh
Thermal correction to Energy 0.193234 Eh
Thermal correction to Enthalpy 0.194178 Eh
Thermal correction to Gibbs Free Energy 0.134967 Eh
Sum of electronic and zero-point Energies -924.266667 Eh
Sum of electronic and thermal Energies -924.251438 Eh
Sum of electronic and thermal Enthalpies -924.250494 Eh
Sum of electronic and thermal Free Energies -924.309705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6716 -4.9593 -1.9667 5.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6195 -98.4161 -101.1701 10.2548 7.2290 3.5014

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