GENERAL INFO

Title: 000096691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -683.040524847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3201 -2.2429 -0.0033 5.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3616 -64.9258 -72.3612 -0.6826 0.0010 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -683.040524195 Eh
Zero-point correction 0.133270 Eh
Thermal correction to Energy 0.143327 Eh
Thermal correction to Enthalpy 0.144271 Eh
Thermal correction to Gibbs Free Energy 0.097534 Eh
Sum of electronic and zero-point Energies -682.907254 Eh
Sum of electronic and thermal Energies -682.897197 Eh
Sum of electronic and thermal Enthalpies -682.896253 Eh
Sum of electronic and thermal Free Energies -682.942990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3162 2.2523 -0.0005 5.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9962 -64.7434 -72.3611 -0.3796 0.0029 0.0003

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