GENERAL INFO

Title: F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322083
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RCAM-B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -347.808882693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 3.5921 3.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7578 -37.4523 -28.2595 3.4027 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.808882693 Eh
Zero-point correction 0.152565 Eh
Thermal correction to Energy 0.159191 Eh
Thermal correction to Enthalpy 0.160135 Eh
Thermal correction to Gibbs Free Energy 0.122562 Eh
Sum of electronic and zero-point Energies -347.656317 Eh
Sum of electronic and thermal Energies -347.649691 Eh
Sum of electronic and thermal Enthalpies -347.648747 Eh
Sum of electronic and thermal Free Energies -347.686321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 3.5921 3.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7578 -37.4523 -28.2595 3.4027 0.0000 -0.0000

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