GENERAL INFO

Title: 000012317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -293.218196898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7694 2.8384 -0.3625 3.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8726 -30.0294 -30.3422 3.5877 2.9325 -0.1813

JOB |

Energies

Energy Value Units
SCF Done: -293.218193680 Eh
Zero-point correction 0.098234 Eh
Thermal correction to Energy 0.104527 Eh
Thermal correction to Enthalpy 0.105472 Eh
Thermal correction to Gibbs Free Energy 0.068227 Eh
Sum of electronic and zero-point Energies -293.119960 Eh
Sum of electronic and thermal Energies -293.113666 Eh
Sum of electronic and thermal Enthalpies -293.112722 Eh
Sum of electronic and thermal Free Energies -293.149967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7637 2.7262 0.8808 3.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1112 -30.2380 -30.1978 -4.1110 2.2661 -0.0901

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