GENERAL INFO

Title: /631Gd/D3BJ_PBEPBE A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321749
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -347.596442973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7269 -0.1235 -0.0000 0.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5264 -34.5070 -42.6461 2.2379 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.596442973 Eh
Zero-point correction 0.147424 Eh
Thermal correction to Energy 0.154237 Eh
Thermal correction to Enthalpy 0.155181 Eh
Thermal correction to Gibbs Free Energy 0.117024 Eh
Sum of electronic and zero-point Energies -347.449019 Eh
Sum of electronic and thermal Energies -347.442206 Eh
Sum of electronic and thermal Enthalpies -347.441262 Eh
Sum of electronic and thermal Free Energies -347.479419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7269 -0.1235 -0.0000 0.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5264 -34.5069 -42.6461 2.2379 -0.0000 -0.0000

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