GENERAL INFO

Title: 000068035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -331.315780193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9974 1.8390 -0.8352 3.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7001 -35.0236 -37.6181 1.3958 -1.6399 -1.9502

JOB |

Energies

Energy Value Units
SCF Done: -331.315739670 Eh
Zero-point correction 0.103729 Eh
Thermal correction to Energy 0.110761 Eh
Thermal correction to Enthalpy 0.111705 Eh
Thermal correction to Gibbs Free Energy 0.071761 Eh
Sum of electronic and zero-point Energies -331.212011 Eh
Sum of electronic and thermal Energies -331.204979 Eh
Sum of electronic and thermal Enthalpies -331.204035 Eh
Sum of electronic and thermal Free Energies -331.243979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0177 -0.8683 1.7896 3.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0072 -38.3805 -34.3647 1.5747 -1.6069 -1.4474

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