GENERAL INFO

Title: /631Gd/D3BJ_PBEPBE B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321748
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C3H NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -347.601899034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9695 -41.9695 -33.7200 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.601899034 Eh
Zero-point correction 0.147863 Eh
Thermal correction to Energy 0.154165 Eh
Thermal correction to Enthalpy 0.155110 Eh
Thermal correction to Gibbs Free Energy 0.119186 Eh
Sum of electronic and zero-point Energies -347.454036 Eh
Sum of electronic and thermal Energies -347.447734 Eh
Sum of electronic and thermal Enthalpies -347.446789 Eh
Sum of electronic and thermal Free Energies -347.482713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9695 -41.9695 -33.7200 -0.0000 -0.0000 -0.0000

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