GENERAL INFO

Title: 000242835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11FO
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: -600.098323340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3553 4.7809 0.3409 4.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2568 -77.8904 -76.0960 0.5717 -0.6044 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -600.098339215 Eh
Zero-point correction 0.190470 Eh
Thermal correction to Energy 0.201618 Eh
Thermal correction to Enthalpy 0.202562 Eh
Thermal correction to Gibbs Free Energy 0.153474 Eh
Sum of electronic and zero-point Energies -599.907870 Eh
Sum of electronic and thermal Energies -599.896721 Eh
Sum of electronic and thermal Enthalpies -599.895777 Eh
Sum of electronic and thermal Free Energies -599.944865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4034 4.7679 -0.3278 4.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4750 -77.7902 -76.0749 -0.8990 -0.5993 -0.0486

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