GENERAL INFO

Title: 000067822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 1 F 27 O 2
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: -3376.98981295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2334 -1.1067 -1.5683 2.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3753 -248.0125 -245.6308 -9.7993 -13.5009 4.3628

JOB |

Energies

Energy Value Units
SCF Done: -3376.98974939 Eh
Zero-point correction 0.166138 Eh
Thermal correction to Energy 0.209095 Eh
Thermal correction to Enthalpy 0.210040 Eh
Thermal correction to Gibbs Free Energy 0.088850 Eh
Sum of electronic and zero-point Energies -3376.823611 Eh
Sum of electronic and thermal Energies -3376.780654 Eh
Sum of electronic and thermal Enthalpies -3376.779710 Eh
Sum of electronic and thermal Free Energies -3376.900899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2204 -0.6676 -1.8157 2.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4296 -249.9824 -243.3918 -6.1301 -15.8278 3.2960

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