GENERAL INFO

Title: csty-ca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308050
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C9H9F2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -547.301927270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6027 4.1265 -1.7391 7.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1494 -42.4329 -62.5850 -7.2314 2.8708 3.5025

JOB |

Energies

Energy Value Units
SCF Done: -547.301927270 Eh
Zero-point correction 0.159819 Eh
Thermal correction to Energy 0.169462 Eh
Thermal correction to Enthalpy 0.170406 Eh
Thermal correction to Gibbs Free Energy 0.123876 Eh
Sum of electronic and zero-point Energies -547.142108 Eh
Sum of electronic and thermal Energies -547.132465 Eh
Sum of electronic and thermal Enthalpies -547.131521 Eh
Sum of electronic and thermal Free Energies -547.178052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6027 4.1265 -1.7391 7.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1493 -42.4329 -62.5850 -7.2314 2.8708 3.5025

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