GENERAL INFO

Title: /631Gd/D3BJ_PBE1PBE A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321616
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -347.632692377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2002 -0.2382 0.0000 1.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4569 -34.3676 -42.9988 1.9007 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.632692377 Eh
Zero-point correction 0.152952 Eh
Thermal correction to Energy 0.159425 Eh
Thermal correction to Enthalpy 0.160369 Eh
Thermal correction to Gibbs Free Energy 0.122869 Eh
Sum of electronic and zero-point Energies -347.479741 Eh
Sum of electronic and thermal Energies -347.473268 Eh
Sum of electronic and thermal Enthalpies -347.472323 Eh
Sum of electronic and thermal Free Energies -347.509823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2002 -0.2382 -0.0000 1.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4570 -34.3676 -42.9988 1.9007 -0.0000 0.0000

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