GENERAL INFO

Title: 000010016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7907
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: -406.451590314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1846 -0.0541 -2.1875 2.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4038 -41.7651 -40.2371 -10.8890 2.7952 -0.8916

JOB |

Energies

Energy Value Units
SCF Done: -406.451598751 Eh
Zero-point correction 0.107590 Eh
Thermal correction to Energy 0.115926 Eh
Thermal correction to Enthalpy 0.116870 Eh
Thermal correction to Gibbs Free Energy 0.072321 Eh
Sum of electronic and zero-point Energies -406.344009 Eh
Sum of electronic and thermal Energies -406.335673 Eh
Sum of electronic and thermal Enthalpies -406.334729 Eh
Sum of electronic and thermal Free Energies -406.379278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1450 -0.1579 2.1855 2.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4091 -42.9542 -39.9779 10.7328 3.1201 0.8268

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