GENERAL INFO

Title: /def2SVP/B97D3 A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321875
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RB97D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -347.554777329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9940 -0.2253 -0.0000 1.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3844 -35.4635 -43.3470 1.8750 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.554777329 Eh
Zero-point correction 0.147796 Eh
Thermal correction to Energy 0.154496 Eh
Thermal correction to Enthalpy 0.155440 Eh
Thermal correction to Gibbs Free Energy 0.117592 Eh
Sum of electronic and zero-point Energies -347.406981 Eh
Sum of electronic and thermal Energies -347.400281 Eh
Sum of electronic and thermal Enthalpies -347.399337 Eh
Sum of electronic and thermal Free Energies -347.437185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9940 -0.2253 0.0000 1.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3844 -35.4635 -43.3470 1.8750 0.0000 -0.0000

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