GENERAL INFO

Title: /Isomer_1359t Prod_1359t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323424
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C6H6
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: -232.035536168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2876 0.0041 -0.5357 0.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4816 -33.9518 -36.0672 -0.0072 -0.1592 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -232.035536168 Eh
Zero-point correction 0.095105 Eh
Thermal correction to Energy 0.101925 Eh
Thermal correction to Enthalpy 0.102869 Eh
Thermal correction to Gibbs Free Energy 0.063714 Eh
Sum of electronic and zero-point Energies -231.940431 Eh
Sum of electronic and thermal Energies -231.933611 Eh
Sum of electronic and thermal Enthalpies -231.932667 Eh
Sum of electronic and thermal Free Energies -231.971822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2876 0.0041 -0.5357 0.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4816 -33.9518 -36.0672 -0.0072 -0.1592 0.0038

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