GENERAL INFO

Title: 000251683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11FO3
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: -674.235867736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3612 -1.5288 3.1809 4.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3302 -79.4675 -75.8398 -9.4691 5.2782 -3.0934

JOB |

Energies

Energy Value Units
SCF Done: -674.235836596 Eh
Zero-point correction 0.186766 Eh
Thermal correction to Energy 0.199099 Eh
Thermal correction to Enthalpy 0.200043 Eh
Thermal correction to Gibbs Free Energy 0.147277 Eh
Sum of electronic and zero-point Energies -674.049071 Eh
Sum of electronic and thermal Energies -674.036738 Eh
Sum of electronic and thermal Enthalpies -674.035793 Eh
Sum of electronic and thermal Free Energies -674.088560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9469 -3.0891 -2.3508 4.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8475 -75.9558 -78.7734 -2.5584 -7.9311 4.3118

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