GENERAL INFO

Title: 000009905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 3 O 1
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: -681.842671187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9951 0.7267 0.3787 5.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6566 -66.5578 -70.0993 1.8374 0.3750 1.4460

JOB |

Energies

Energy Value Units
SCF Done: -681.842663961 Eh
Zero-point correction 0.111076 Eh
Thermal correction to Energy 0.121253 Eh
Thermal correction to Enthalpy 0.122198 Eh
Thermal correction to Gibbs Free Energy 0.074219 Eh
Sum of electronic and zero-point Energies -681.731588 Eh
Sum of electronic and thermal Energies -681.721411 Eh
Sum of electronic and thermal Enthalpies -681.720466 Eh
Sum of electronic and thermal Free Energies -681.768445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8745 -1.3638 -0.0024 5.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7822 -66.5551 -70.6234 1.5708 0.0146 0.0199

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