GENERAL INFO

Title: /def2SVP/PBEh1PBE B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321859
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RPBEh1PBE
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 C3H NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -347.403612096 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
-42.6430 -42.6430 -34.6566 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.403612096 Eh
Zero-point correction 0.152101 Eh
Thermal correction to Energy 0.158105 Eh
Thermal correction to Enthalpy 0.159049 Eh
Thermal correction to Gibbs Free Energy 0.123589 Eh
Sum of electronic and zero-point Energies -347.251511 Eh
Sum of electronic and thermal Energies -347.245507 Eh
Sum of electronic and thermal Enthalpies -347.244563 Eh
Sum of electronic and thermal Free Energies -347.280023 Eh

IR spectrum

Selected frequency:

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
-42.6430 -42.6430 -34.6566 0.0000 -0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License