GENERAL INFO

Title: /631Gd/B3LYP B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321718
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -348.022599533 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
-42.1504 -42.1504 -34.3423 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -348.022599533 Eh
Zero-point correction 0.151107 Eh
Thermal correction to Energy 0.157408 Eh
Thermal correction to Enthalpy 0.158353 Eh
Thermal correction to Gibbs Free Energy 0.122365 Eh
Sum of electronic and zero-point Energies -347.871493 Eh
Sum of electronic and thermal Energies -347.865191 Eh
Sum of electronic and thermal Enthalpies -347.864247 Eh
Sum of electronic and thermal Free Energies -347.900235 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
-42.1504 -42.1504 -34.3423 -0.0000 -0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License