GENERAL INFO

Title: /631Gd/PBEh1PBE A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321709
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RPBEh1PBE
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: -347.650702952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2168 -0.2439 0.0000 1.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4812 -34.3968 -42.9707 1.8763 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.650702952 Eh
Zero-point correction 0.152909 Eh
Thermal correction to Energy 0.159386 Eh
Thermal correction to Enthalpy 0.160330 Eh
Thermal correction to Gibbs Free Energy 0.122822 Eh
Sum of electronic and zero-point Energies -347.497794 Eh
Sum of electronic and thermal Energies -347.491317 Eh
Sum of electronic and thermal Enthalpies -347.490373 Eh
Sum of electronic and thermal Free Energies -347.527881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2168 -0.2439 -0.0000 1.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4812 -34.3968 -42.9707 1.8763 -0.0000 0.0000

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