GENERAL INFO

Title: 000067589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 F 3 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: -834.286148501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9916 1.7458 0.8561 4.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5650 -87.5602 -87.2510 0.5496 7.6477 5.3979

JOB |

Energies

Energy Value Units
SCF Done: -834.286110222 Eh
Zero-point correction 0.148013 Eh
Thermal correction to Energy 0.161500 Eh
Thermal correction to Enthalpy 0.162444 Eh
Thermal correction to Gibbs Free Energy 0.104713 Eh
Sum of electronic and zero-point Energies -834.138097 Eh
Sum of electronic and thermal Energies -834.124610 Eh
Sum of electronic and thermal Enthalpies -834.123666 Eh
Sum of electronic and thermal Free Energies -834.181398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9727 -1.2213 -1.5608 4.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5735 -92.1429 -82.4970 3.2096 -6.8237 2.4257

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