GENERAL INFO

Title: /631Gd/B3LYP A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321719
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -348.025459407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2110 -0.3350 -0.0000 1.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9515 -34.8764 -42.9288 1.7606 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -348.025459407 Eh
Zero-point correction 0.151411 Eh
Thermal correction to Energy 0.158076 Eh
Thermal correction to Enthalpy 0.159020 Eh
Thermal correction to Gibbs Free Energy 0.121096 Eh
Sum of electronic and zero-point Energies -347.874049 Eh
Sum of electronic and thermal Energies -347.867383 Eh
Sum of electronic and thermal Enthalpies -347.866439 Eh
Sum of electronic and thermal Free Energies -347.904363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2110 -0.3350 -0.0000 1.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9515 -34.8764 -42.9288 1.7606 -0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License