GENERAL INFO

Title: 000104525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 F 3 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: -988.689347843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3006 -5.4625 0.5687 5.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8654 -112.6504 -121.6124 1.0356 -1.7833 -2.5764

JOB |

Energies

Energy Value Units
SCF Done: -988.689367268 Eh
Zero-point correction 0.203014 Eh
Thermal correction to Energy 0.218557 Eh
Thermal correction to Enthalpy 0.219501 Eh
Thermal correction to Gibbs Free Energy 0.159693 Eh
Sum of electronic and zero-point Energies -988.486353 Eh
Sum of electronic and thermal Energies -988.470811 Eh
Sum of electronic and thermal Enthalpies -988.469866 Eh
Sum of electronic and thermal Free Energies -988.529674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0413 4.5497 0.5534 5.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6890 -105.5008 -121.2507 -8.1784 4.5959 -0.3412

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