GENERAL INFO

Title: 000285390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179313
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: -548.005150480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7841 -0.0008 2.6506 2.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6104 -60.9962 -67.5752 -0.0023 8.0774 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -548.005146918 Eh
Zero-point correction 0.165524 Eh
Thermal correction to Energy 0.175961 Eh
Thermal correction to Enthalpy 0.176905 Eh
Thermal correction to Gibbs Free Energy 0.128017 Eh
Sum of electronic and zero-point Energies -547.839623 Eh
Sum of electronic and thermal Energies -547.829186 Eh
Sum of electronic and thermal Enthalpies -547.828242 Eh
Sum of electronic and thermal Free Energies -547.877130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8236 -0.0005 2.6385 2.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6524 -60.9963 -67.7455 -0.0012 7.4281 -0.0002

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