GENERAL INFO

Title: /Isomer_166 166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323596
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: -232.012604074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5372 2.5672 1.7020 3.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7322 -37.0087 -35.7550 4.9543 2.1617 -1.7004

JOB |

Energies

Energy Value Units
SCF Done: -232.012604074 Eh
Zero-point correction 0.099131 Eh
Thermal correction to Energy 0.103332 Eh
Thermal correction to Enthalpy 0.104276 Eh
Thermal correction to Gibbs Free Energy 0.072104 Eh
Sum of electronic and zero-point Energies -231.913473 Eh
Sum of electronic and thermal Energies -231.909272 Eh
Sum of electronic and thermal Enthalpies -231.908328 Eh
Sum of electronic and thermal Free Energies -231.940500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5372 2.5672 1.7020 3.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7322 -37.0087 -35.7550 4.9543 2.1617 -1.7004

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