GENERAL INFO

Title: /geo_opt 3d_prep_s0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311880
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C31H19F3
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -1492.06583736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6355 1.1368 -0.0614 4.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2012 -170.5773 -196.9392 3.6880 1.2972 4.7257

JOB |

Energies

Energy Value Units
SCF Done: -1492.06583736 Eh
Zero-point correction 0.408039 Eh
Thermal correction to Energy 0.434104 Eh
Thermal correction to Enthalpy 0.435048 Eh
Thermal correction to Gibbs Free Energy 0.348931 Eh
Sum of electronic and zero-point Energies -1491.657798 Eh
Sum of electronic and thermal Energies -1491.631733 Eh
Sum of electronic and thermal Enthalpies -1491.630789 Eh
Sum of electronic and thermal Free Energies -1491.716906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6355 1.1368 -0.0614 4.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2012 -170.5773 -196.9392 3.6880 1.2972 4.7257

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