GENERAL INFO

Title: 000090764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 F 10 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: -1490.28056905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8948 0.1647 0.2324 0.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6969 -124.0771 -115.3662 -1.7298 -0.7543 0.8676

JOB |

Energies

Energy Value Units
SCF Done: -1490.28056973 Eh
Zero-point correction 0.083118 Eh
Thermal correction to Energy 0.101650 Eh
Thermal correction to Enthalpy 0.102594 Eh
Thermal correction to Gibbs Free Energy 0.035528 Eh
Sum of electronic and zero-point Energies -1490.197452 Eh
Sum of electronic and thermal Energies -1490.178920 Eh
Sum of electronic and thermal Enthalpies -1490.177976 Eh
Sum of electronic and thermal Free Energies -1490.245042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8728 -0.2017 -0.2803 0.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3089 -124.2860 -115.4357 1.6486 1.1819 0.4931

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