GENERAL INFO

Title: 000009755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -332.484017844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0589 3.4534 0.1097 3.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5621 -38.8105 -36.3432 0.9050 -5.9543 0.0479

JOB |

Energies

Energy Value Units
SCF Done: -332.484017972 Eh
Zero-point correction 0.126958 Eh
Thermal correction to Energy 0.134558 Eh
Thermal correction to Enthalpy 0.135502 Eh
Thermal correction to Gibbs Free Energy 0.094624 Eh
Sum of electronic and zero-point Energies -332.357060 Eh
Sum of electronic and thermal Energies -332.349460 Eh
Sum of electronic and thermal Enthalpies -332.348515 Eh
Sum of electronic and thermal Free Energies -332.389394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0892 3.4361 -0.2565 3.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7124 -38.8401 -36.2450 -1.2207 -5.9061 0.1799

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