GENERAL INFO

Title: 000285376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179331
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: -547.997661112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2947 0.1298 -2.4629 2.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8430 -61.3967 -66.1151 1.6182 -9.7049 1.8671

JOB |

Energies

Energy Value Units
SCF Done: -547.997659862 Eh
Zero-point correction 0.165791 Eh
Thermal correction to Energy 0.175613 Eh
Thermal correction to Enthalpy 0.176558 Eh
Thermal correction to Gibbs Free Energy 0.128956 Eh
Sum of electronic and zero-point Energies -547.831869 Eh
Sum of electronic and thermal Energies -547.822046 Eh
Sum of electronic and thermal Enthalpies -547.821102 Eh
Sum of electronic and thermal Free Energies -547.868704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2341 0.0989 2.4708 2.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3280 -61.3336 -66.5726 -1.4291 -9.2459 -1.6456

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