GENERAL INFO

Title: /631Gd/D3BJ_B3LYP A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321659
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -348.061435463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2027 -0.3295 -0.0000 1.2470

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9203 -34.8879 -42.9768 1.7687 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -348.061435463 Eh
Zero-point correction 0.151616 Eh
Thermal correction to Energy 0.158257 Eh
Thermal correction to Enthalpy 0.159202 Eh
Thermal correction to Gibbs Free Energy 0.121332 Eh
Sum of electronic and zero-point Energies -347.909820 Eh
Sum of electronic and thermal Energies -347.903178 Eh
Sum of electronic and thermal Enthalpies -347.902234 Eh
Sum of electronic and thermal Free Energies -347.940103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2027 -0.3295 -0.0000 1.2470

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9203 -34.8879 -42.9768 1.7687 -0.0000 0.0000

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