GENERAL INFO

Title: 000098181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -445.709478021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9187 2.6063 -2.0279 3.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2139 -48.1858 -50.0544 4.7659 -2.9162 2.9676

JOB |

Energies

Energy Value Units
SCF Done: -445.709494437 Eh
Zero-point correction 0.135904 Eh
Thermal correction to Energy 0.145191 Eh
Thermal correction to Enthalpy 0.146135 Eh
Thermal correction to Gibbs Free Energy 0.100661 Eh
Sum of electronic and zero-point Energies -445.573591 Eh
Sum of electronic and thermal Energies -445.564303 Eh
Sum of electronic and thermal Enthalpies -445.563359 Eh
Sum of electronic and thermal Free Energies -445.608833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8759 -2.4689 -2.2106 3.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2028 -47.8336 -50.5761 4.6738 3.2672 -2.9308

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