GENERAL INFO

Title: 000009615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -450.226564650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8154 3.3242 -0.2189 3.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4737 -58.7972 -55.8556 3.8085 -7.7627 0.1665

JOB |

Energies

Energy Value Units
SCF Done: -450.226565791 Eh
Zero-point correction 0.210353 Eh
Thermal correction to Energy 0.222139 Eh
Thermal correction to Enthalpy 0.223083 Eh
Thermal correction to Gibbs Free Energy 0.171026 Eh
Sum of electronic and zero-point Energies -450.016213 Eh
Sum of electronic and thermal Energies -450.004427 Eh
Sum of electronic and thermal Enthalpies -450.003483 Eh
Sum of electronic and thermal Free Energies -450.055540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8394 3.3217 -0.1564 3.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5151 -58.8061 -55.8620 3.9900 -7.6727 -0.0034

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