GENERAL INFO

Title: 000285092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11FO2
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: -484.956008843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0606 3.2703 0.6226 3.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8803 -57.3768 -53.3292 -3.0486 -0.8467 -0.4718

JOB |

Energies

Energy Value Units
SCF Done: -484.955998220 Eh
Zero-point correction 0.163558 Eh
Thermal correction to Energy 0.174461 Eh
Thermal correction to Enthalpy 0.175405 Eh
Thermal correction to Gibbs Free Energy 0.125959 Eh
Sum of electronic and zero-point Energies -484.792440 Eh
Sum of electronic and thermal Energies -484.781537 Eh
Sum of electronic and thermal Enthalpies -484.780593 Eh
Sum of electronic and thermal Free Energies -484.830039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7656 -2.8883 -1.9670 3.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7360 -56.5926 -56.0460 -2.3872 -1.6154 -3.1440

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