GENERAL INFO

Title: 000297564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13F12O
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: -1766.85646749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6938 0.7855 -0.2058 1.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7530 -150.3997 -145.7417 -3.3581 -3.8174 0.8728

JOB |

Energies

Energy Value Units
SCF Done: -1766.85645094 Eh
Zero-point correction 0.109428 Eh
Thermal correction to Energy 0.132453 Eh
Thermal correction to Enthalpy 0.133397 Eh
Thermal correction to Gibbs Free Energy 0.054467 Eh
Sum of electronic and zero-point Energies -1766.747023 Eh
Sum of electronic and thermal Energies -1766.723998 Eh
Sum of electronic and thermal Enthalpies -1766.723054 Eh
Sum of electronic and thermal Free Energies -1766.801984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7310 0.7062 0.1787 1.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6072 -150.2461 -144.8063 1.4056 -2.6820 0.0396

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