GENERAL INFO

Title: 000285374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10F2
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: -547.997482283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3794 0.0006 2.3703 2.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6871 -61.4863 -67.3830 0.0003 10.0220 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -547.997483584 Eh
Zero-point correction 0.165735 Eh
Thermal correction to Energy 0.176497 Eh
Thermal correction to Enthalpy 0.177442 Eh
Thermal correction to Gibbs Free Energy 0.126513 Eh
Sum of electronic and zero-point Energies -547.831749 Eh
Sum of electronic and thermal Energies -547.820986 Eh
Sum of electronic and thermal Enthalpies -547.820042 Eh
Sum of electronic and thermal Free Energies -547.870971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3549 -0.0006 2.3741 2.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4150 -61.4864 -67.4288 -0.0002 -9.6564 -0.0001

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