GENERAL INFO

Title: /631Gd/B1LYP B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321713
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RB1LYP
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 C3H NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -347.820825399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2369 -42.2369 -34.4770 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.820825399 Eh
Zero-point correction 0.151788 Eh
Thermal correction to Energy 0.158086 Eh
Thermal correction to Enthalpy 0.159030 Eh
Thermal correction to Gibbs Free Energy 0.123033 Eh
Sum of electronic and zero-point Energies -347.669037 Eh
Sum of electronic and thermal Energies -347.662739 Eh
Sum of electronic and thermal Enthalpies -347.661795 Eh
Sum of electronic and thermal Free Energies -347.697793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2369 -42.2369 -34.4770 0.0000 0.0000 -0.0000

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