GENERAL INFO

Title: 000009898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 F 1 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: -406.458417962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2125 -3.0869 1.5526 3.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4565 -44.1683 -42.4311 2.2602 -1.1958 2.8688

JOB |

Energies

Energy Value Units
SCF Done: -406.458401600 Eh
Zero-point correction 0.107939 Eh
Thermal correction to Energy 0.115848 Eh
Thermal correction to Enthalpy 0.116793 Eh
Thermal correction to Gibbs Free Energy 0.075060 Eh
Sum of electronic and zero-point Energies -406.350463 Eh
Sum of electronic and thermal Energies -406.342553 Eh
Sum of electronic and thermal Enthalpies -406.341609 Eh
Sum of electronic and thermal Free Energies -406.383342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0271 -2.9921 -1.7411 3.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1479 -44.1983 -42.8483 -1.7636 -0.9725 -3.1182

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