GENERAL INFO

Title: B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322087
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: -347.809409922 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
-42.2425 -42.2420 -34.4023 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.809409922 Eh
Zero-point correction 0.153157 Eh
Thermal correction to Energy 0.159291 Eh
Thermal correction to Enthalpy 0.160235 Eh
Thermal correction to Gibbs Free Energy 0.123484 Eh
Sum of electronic and zero-point Energies -347.656253 Eh
Sum of electronic and thermal Energies -347.650119 Eh
Sum of electronic and thermal Enthalpies -347.649175 Eh
Sum of electronic and thermal Free Energies -347.685926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2425 -42.2420 -34.4023 -0.0000 0.0000 -0.0000

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