GENERAL INFO

Title: 000263223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7FO
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: -597.720187775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2103 2.7425 0.0587 5.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8155 -66.2202 -77.2335 -6.5916 -0.7184 1.4462

JOB |

Energies

Energy Value Units
SCF Done: -597.720247994 Eh
Zero-point correction 0.146576 Eh
Thermal correction to Energy 0.156291 Eh
Thermal correction to Enthalpy 0.157235 Eh
Thermal correction to Gibbs Free Energy 0.110855 Eh
Sum of electronic and zero-point Energies -597.573672 Eh
Sum of electronic and thermal Energies -597.563957 Eh
Sum of electronic and thermal Enthalpies -597.563013 Eh
Sum of electronic and thermal Free Energies -597.609393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1183 2.8790 -0.0004 5.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5758 -66.4307 -77.4154 -6.6366 0.0018 0.0139

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