GENERAL INFO

Title: 000009839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8044
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: -445.700900341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6638 1.8574 -1.3739 4.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3138 -47.7327 -46.7321 5.0722 -3.2791 2.1733

JOB |

Energies

Energy Value Units
SCF Done: -445.700904239 Eh
Zero-point correction 0.135034 Eh
Thermal correction to Energy 0.144663 Eh
Thermal correction to Enthalpy 0.145607 Eh
Thermal correction to Gibbs Free Energy 0.099442 Eh
Sum of electronic and zero-point Energies -445.565870 Eh
Sum of electronic and thermal Energies -445.556242 Eh
Sum of electronic and thermal Enthalpies -445.555297 Eh
Sum of electronic and thermal Free Energies -445.601463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5743 -2.1034 1.2490 4.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8197 -48.4481 -46.7234 -5.3363 3.3342 2.3359

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