GENERAL INFO

Title: /631Gd/LC_wHPBE A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321606
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RLC-wHPBE
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -347.777268452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5891 -0.2839 0.0000 1.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2263 -34.2377 -42.9906 1.5199 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.777268452 Eh
Zero-point correction 0.155780 Eh
Thermal correction to Energy 0.162024 Eh
Thermal correction to Enthalpy 0.162968 Eh
Thermal correction to Gibbs Free Energy 0.125865 Eh
Sum of electronic and zero-point Energies -347.621489 Eh
Sum of electronic and thermal Energies -347.615245 Eh
Sum of electronic and thermal Enthalpies -347.614301 Eh
Sum of electronic and thermal Free Energies -347.651403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5891 -0.2839 -0.0000 1.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2263 -34.2377 -42.9906 1.5199 0.0000 0.0000

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