GENERAL INFO

Title: 000217907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6FNO
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: -575.662919035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4610 -0.2142 0.0000 1.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0978 -71.5914 -71.3584 -12.3019 -0.0005 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -575.662903151 Eh
Zero-point correction 0.128075 Eh
Thermal correction to Energy 0.137094 Eh
Thermal correction to Enthalpy 0.138038 Eh
Thermal correction to Gibbs Free Energy 0.094027 Eh
Sum of electronic and zero-point Energies -575.534828 Eh
Sum of electronic and thermal Energies -575.525809 Eh
Sum of electronic and thermal Enthalpies -575.524865 Eh
Sum of electronic and thermal Free Energies -575.568876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4331 0.3559 0.0000 1.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0345 -73.7881 -71.3581 -10.0201 0.0004 0.0009

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