GENERAL INFO

Title: 000297659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11FO3
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: -1016.79344987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3572 2.6694 -1.0015 3.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5599 -129.6953 -116.7627 14.1973 2.0205 4.1740

JOB |

Energies

Energy Value Units
SCF Done: -1016.79342105 Eh
Zero-point correction 0.238469 Eh
Thermal correction to Energy 0.256174 Eh
Thermal correction to Enthalpy 0.257118 Eh
Thermal correction to Gibbs Free Energy 0.190881 Eh
Sum of electronic and zero-point Energies -1016.554952 Eh
Sum of electronic and thermal Energies -1016.537247 Eh
Sum of electronic and thermal Enthalpies -1016.536303 Eh
Sum of electronic and thermal Free Energies -1016.602540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3452 -2.8416 0.2971 3.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7726 -131.4365 -116.1154 -13.1591 -4.3034 0.1373

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