GENERAL INFO

Title: C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322086
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: -347.833754735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5119 0.8300 0.0000 0.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4844 -38.1012 -34.8215 0.1358 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.833754735 Eh
Zero-point correction 0.154674 Eh
Thermal correction to Energy 0.161291 Eh
Thermal correction to Enthalpy 0.162235 Eh
Thermal correction to Gibbs Free Energy 0.123934 Eh
Sum of electronic and zero-point Energies -347.679081 Eh
Sum of electronic and thermal Energies -347.672463 Eh
Sum of electronic and thermal Enthalpies -347.671519 Eh
Sum of electronic and thermal Free Energies -347.709820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5119 0.8300 0.0000 0.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4844 -38.1012 -34.8215 0.1358 0.0000 0.0000

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