GENERAL INFO

Title: H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322080
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: -347.850514342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9698 -0.0299 -0.0764 6.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.6772 -36.2083 -51.1207 0.0773 0.3522 -0.1912

JOB |

Energies

Energy Value Units
SCF Done: -347.850514342 Eh
Zero-point correction 0.150364 Eh
Thermal correction to Energy 0.157646 Eh
Thermal correction to Enthalpy 0.158590 Eh
Thermal correction to Gibbs Free Energy 0.118674 Eh
Sum of electronic and zero-point Energies -347.700151 Eh
Sum of electronic and thermal Energies -347.692869 Eh
Sum of electronic and thermal Enthalpies -347.691925 Eh
Sum of electronic and thermal Free Energies -347.731841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9698 -0.0299 -0.0764 6.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.6772 -36.2083 -51.1207 0.0773 0.3522 -0.1912

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