GENERAL INFO

Title: 000145135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 F 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: -566.587538641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.2308 0.0002 1.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2551 -78.3792 -81.8992 0.0003 -0.0005 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -566.587538641 Eh
Zero-point correction 0.256516 Eh
Thermal correction to Energy 0.270798 Eh
Thermal correction to Enthalpy 0.271743 Eh
Thermal correction to Gibbs Free Energy 0.215119 Eh
Sum of electronic and zero-point Energies -566.331023 Eh
Sum of electronic and thermal Energies -566.316740 Eh
Sum of electronic and thermal Enthalpies -566.315796 Eh
Sum of electronic and thermal Free Energies -566.372419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2308 0.0002 1.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2551 -78.2399 -81.8992 0.0000 0.0005 0.0007

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