GENERAL INFO

Title: /631Gd/wB97X A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321745
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RwB97X
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: -347.935272067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5317 -0.3225 0.0000 1.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7016 -34.5890 -43.1628 1.5441 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.935272067 Eh
Zero-point correction 0.154622 Eh
Thermal correction to Energy 0.160928 Eh
Thermal correction to Enthalpy 0.161872 Eh
Thermal correction to Gibbs Free Energy 0.124670 Eh
Sum of electronic and zero-point Energies -347.780650 Eh
Sum of electronic and thermal Energies -347.774345 Eh
Sum of electronic and thermal Enthalpies -347.773400 Eh
Sum of electronic and thermal Free Energies -347.810602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5317 -0.3225 0.0000 1.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7016 -34.5890 -43.1628 1.5441 -0.0000 -0.0000

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