GENERAL INFO

Title: 000067986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -368.376071024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0143 -0.5059 1.3076 1.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2392 -32.6026 -35.6084 -0.0088 -0.0056 -1.0655

JOB |

Energies

Energy Value Units
SCF Done: -368.376071818 Eh
Zero-point correction 0.102977 Eh
Thermal correction to Energy 0.110141 Eh
Thermal correction to Enthalpy 0.111085 Eh
Thermal correction to Gibbs Free Energy 0.071771 Eh
Sum of electronic and zero-point Energies -368.273095 Eh
Sum of electronic and thermal Energies -368.265931 Eh
Sum of electronic and thermal Enthalpies -368.264987 Eh
Sum of electronic and thermal Free Energies -368.304301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0159 -0.5135 1.3047 1.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2391 -32.7774 -35.6917 0.0311 0.0164 -0.7966

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