GENERAL INFO

Title: /geo_opt 3d_core_s0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311882
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C13H7F3
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: -799.004622652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5293 0.4155 -0.0001 3.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0667 -78.2798 -96.5485 -0.8335 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -799.004622652 Eh
Zero-point correction 0.163803 Eh
Thermal correction to Energy 0.175573 Eh
Thermal correction to Enthalpy 0.176517 Eh
Thermal correction to Gibbs Free Energy 0.123520 Eh
Sum of electronic and zero-point Energies -798.840819 Eh
Sum of electronic and thermal Energies -798.829050 Eh
Sum of electronic and thermal Enthalpies -798.828106 Eh
Sum of electronic and thermal Free Energies -798.881102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5293 0.4155 -0.0001 3.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0667 -78.2798 -96.5485 -0.8335 0.0002 0.0001

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