GENERAL INFO

Title: /631Gd/BHandHLYP A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321654
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RBHandHLYP
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: -347.805748043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5254 -0.3483 -0.0000 1.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0560 -34.8700 -43.3859 1.4145 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.805748043 Eh
Zero-point correction 0.157543 Eh
Thermal correction to Energy 0.163843 Eh
Thermal correction to Enthalpy 0.164787 Eh
Thermal correction to Gibbs Free Energy 0.127528 Eh
Sum of electronic and zero-point Energies -347.648205 Eh
Sum of electronic and thermal Energies -347.641905 Eh
Sum of electronic and thermal Enthalpies -347.640961 Eh
Sum of electronic and thermal Free Energies -347.678220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5254 -0.3483 -0.0000 1.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0560 -34.8700 -43.3859 1.4145 -0.0000 -0.0000

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