GENERAL INFO

Title: /M062X C6H5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479074
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C6H5
Calculation type: Geometry optimization Minimum
Method(s): UM062X
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: -231.540989566 Eh

Spin

S^2

S**2 before annihilation = 0.7616

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8213 -0.0000 0.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0548 -33.9714 -39.0879 -0.0000 -0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -231.540989566 Eh
Zero-point correction 0.088201 Eh
Thermal correction to Energy 0.092534 Eh
Thermal correction to Enthalpy 0.093479 Eh
Thermal correction to Gibbs Free Energy 0.060187 Eh
Sum of electronic and zero-point Energies -231.452789 Eh
Sum of electronic and thermal Energies -231.448455 Eh
Sum of electronic and thermal Enthalpies -231.447511 Eh
Sum of electronic and thermal Free Energies -231.480803 Eh

Spin

S^2

S**2 before annihilation = 0.7616

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.8213 -0.0000 0.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0548 -33.9714 -39.0879 -0.0000 -0.0001 -0.0000

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