GENERAL INFO

Title: D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322085
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: -347.851918543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5774 0.2387 0.6839 1.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0314 -35.8351 -50.6212 0.9074 0.6756 -0.9379

JOB |

Energies

Energy Value Units
SCF Done: -347.851918543 Eh
Zero-point correction 0.152863 Eh
Thermal correction to Energy 0.159599 Eh
Thermal correction to Enthalpy 0.160543 Eh
Thermal correction to Gibbs Free Energy 0.121980 Eh
Sum of electronic and zero-point Energies -347.699055 Eh
Sum of electronic and thermal Energies -347.692320 Eh
Sum of electronic and thermal Enthalpies -347.691376 Eh
Sum of electronic and thermal Free Energies -347.729939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5774 0.2387 0.6839 1.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0314 -35.8351 -50.6212 0.9074 0.6756 -0.9379

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