GENERAL INFO

Title: 000102283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 F 1 O 2
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: -826.268695845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0162 4.5487 2.6708 6.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7654 -101.7899 -106.1785 5.2879 2.2415 2.3290

JOB |

Energies

Energy Value Units
SCF Done: -826.268725005 Eh
Zero-point correction 0.195200 Eh
Thermal correction to Energy 0.208955 Eh
Thermal correction to Enthalpy 0.209900 Eh
Thermal correction to Gibbs Free Energy 0.153707 Eh
Sum of electronic and zero-point Energies -826.073525 Eh
Sum of electronic and thermal Energies -826.059770 Eh
Sum of electronic and thermal Enthalpies -826.058825 Eh
Sum of electronic and thermal Free Energies -826.115018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8695 -5.3559 0.0057 6.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6880 -99.9132 -107.1029 -6.3236 0.0504 0.0405

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