GENERAL INFO

Title: 000277672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7FO3
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: -671.884564624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5061 1.1455 -0.0181 1.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2992 -76.8761 -72.8423 -7.1383 -5.2486 -4.4660

JOB |

Energies

Energy Value Units
SCF Done: -671.884588550 Eh
Zero-point correction 0.141196 Eh
Thermal correction to Energy 0.152668 Eh
Thermal correction to Enthalpy 0.153612 Eh
Thermal correction to Gibbs Free Energy 0.101836 Eh
Sum of electronic and zero-point Energies -671.743393 Eh
Sum of electronic and thermal Energies -671.731921 Eh
Sum of electronic and thermal Enthalpies -671.730977 Eh
Sum of electronic and thermal Free Energies -671.782753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6333 -0.9861 0.4426 1.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5769 -81.0529 -69.7425 8.2906 1.0050 -0.0272

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