GENERAL INFO

Title: /Reactants PhI_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476163
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H5
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -231.311020532 Eh

Spin

S^2

S**2 before annihilation = 0.7617

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8605 0.0000 0.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7951 -33.7164 -38.5290 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -231.311020532 Eh
Zero-point correction 0.088280 Eh
Thermal correction to Energy 0.092608 Eh
Thermal correction to Enthalpy 0.093552 Eh
Thermal correction to Gibbs Free Energy 0.060257 Eh
Sum of electronic and zero-point Energies -231.222740 Eh
Sum of electronic and thermal Energies -231.218413 Eh
Sum of electronic and thermal Enthalpies -231.217468 Eh
Sum of electronic and thermal Free Energies -231.250763 Eh

Spin

S^2

S**2 before annihilation = 0.7617

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8605 0.0000 0.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7951 -33.7164 -38.5290 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -231.557307232 Eh

Energy Value Units
HF -231.5573072 Eh

Spin

S^2

S**2 before annihilation = 0.7610

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8671 0.0000 0.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6984 -33.7970 -38.9036 0.0000 0.0000 -0.0000

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