GENERAL INFO

Title: /geo_opt 3d_core_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311881
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C13H7F3
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -798.966327834 Eh

Spin

S^2

S**2 before annihilation = 2.0177

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8237 0.3767 -0.0443 3.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0444 -79.7834 -96.7327 0.6746 -0.1953 0.0143

JOB |

Energies

Energy Value Units
SCF Done: -798.966327834 Eh
Zero-point correction 0.161479 Eh
Thermal correction to Energy 0.173326 Eh
Thermal correction to Enthalpy 0.174271 Eh
Thermal correction to Gibbs Free Energy 0.120851 Eh
Sum of electronic and zero-point Energies -798.804849 Eh
Sum of electronic and thermal Energies -798.793001 Eh
Sum of electronic and thermal Enthalpies -798.792057 Eh
Sum of electronic and thermal Free Energies -798.845477 Eh

Spin

S^2

S**2 before annihilation = 2.0177

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8237 0.3768 -0.0443 3.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0444 -79.7834 -96.7327 0.6746 -0.1953 0.0143

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