GENERAL INFO

Title: /Ph Ph_Reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328063
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C6H6O
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -307.457309954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3406 -0.0502 0.0000 1.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3345 -37.6406 -45.1910 -4.3608 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -307.457309954 Eh
Zero-point correction 0.105463 Eh
Thermal correction to Energy 0.110963 Eh
Thermal correction to Enthalpy 0.111907 Eh
Thermal correction to Gibbs Free Energy 0.076492 Eh
Sum of electronic and zero-point Energies -307.351847 Eh
Sum of electronic and thermal Energies -307.346347 Eh
Sum of electronic and thermal Enthalpies -307.345403 Eh
Sum of electronic and thermal Free Energies -307.380818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3406 -0.0502 0.0000 1.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3345 -37.6406 -45.1910 -4.3608 0.0000 0.0000

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