GENERAL INFO

Title: /Ph Ph_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328062
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: -307.451649357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4519 -0.4741 0.0000 1.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2790 -38.3529 -36.7827 4.6441 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -307.451649357 Eh
Zero-point correction 0.104545 Eh
Thermal correction to Energy 0.109669 Eh
Thermal correction to Enthalpy 0.110614 Eh
Thermal correction to Gibbs Free Energy 0.075775 Eh
Sum of electronic and zero-point Energies -307.347105 Eh
Sum of electronic and thermal Energies -307.341980 Eh
Sum of electronic and thermal Enthalpies -307.341036 Eh
Sum of electronic and thermal Free Energies -307.375875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4519 -0.4741 0.0000 1.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2790 -38.3528 -36.7827 4.6442 0.0000 0.0000

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