GENERAL INFO

Title: 000067704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 F 1 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: -370.535710462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4315 4.3521 -0.3645 4.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2791 -44.5638 -41.1021 2.2280 7.0709 0.2152

JOB |

Energies

Energy Value Units
SCF Done: -370.535706080 Eh
Zero-point correction 0.131200 Eh
Thermal correction to Energy 0.139584 Eh
Thermal correction to Enthalpy 0.140528 Eh
Thermal correction to Gibbs Free Energy 0.096843 Eh
Sum of electronic and zero-point Energies -370.404506 Eh
Sum of electronic and thermal Energies -370.396122 Eh
Sum of electronic and thermal Enthalpies -370.395178 Eh
Sum of electronic and thermal Free Energies -370.438863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3408 4.3494 0.4758 4.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5589 -44.8542 -40.8119 -2.8696 6.8344 -0.2373

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