GENERAL INFO

Title: 000141226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -682.070140053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1678 -0.6514 -0.0057 4.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7255 -67.1775 -63.6365 4.5234 -0.0195 0.0160

JOB |

Energies

Energy Value Units
SCF Done: -682.070137355 Eh
Zero-point correction 0.123583 Eh
Thermal correction to Energy 0.133836 Eh
Thermal correction to Enthalpy 0.134780 Eh
Thermal correction to Gibbs Free Energy 0.086762 Eh
Sum of electronic and zero-point Energies -681.946554 Eh
Sum of electronic and thermal Energies -681.936302 Eh
Sum of electronic and thermal Enthalpies -681.935357 Eh
Sum of electronic and thermal Free Energies -681.983376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1731 -0.6172 -0.0037 4.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5679 -67.2975 -63.6364 4.3032 -0.0122 0.0047

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