GENERAL INFO

Title: 000126381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 9 F 1 O 1
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: -827.288490147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0228 1.6272 -0.0088 6.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5490 -91.4248 -112.6916 -6.4241 -0.1726 0.6364

JOB |

Energies

Energy Value Units
SCF Done: -827.288497678 Eh
Zero-point correction 0.205466 Eh
Thermal correction to Energy 0.218623 Eh
Thermal correction to Enthalpy 0.219568 Eh
Thermal correction to Gibbs Free Energy 0.164684 Eh
Sum of electronic and zero-point Energies -827.083031 Eh
Sum of electronic and thermal Energies -827.069874 Eh
Sum of electronic and thermal Enthalpies -827.068930 Eh
Sum of electronic and thermal Free Energies -827.123813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0329 1.5891 -0.0096 6.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5747 -91.2465 -112.7010 -5.9525 -0.1286 0.4490

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