GENERAL INFO

Title: /631Gd/D3BJ_PBE1PBE B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321615
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -347.635788256 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
-41.9772 -41.9772 -33.7019 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.635788256 Eh
Zero-point correction 0.152955 Eh
Thermal correction to Energy 0.158995 Eh
Thermal correction to Enthalpy 0.159939 Eh
Thermal correction to Gibbs Free Energy 0.124413 Eh
Sum of electronic and zero-point Energies -347.482833 Eh
Sum of electronic and thermal Energies -347.476793 Eh
Sum of electronic and thermal Enthalpies -347.475849 Eh
Sum of electronic and thermal Free Energies -347.511375 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
-41.9772 -41.9772 -33.7019 -0.0000 -0.0000 -0.0000

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