GENERAL INFO

Title: E
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322084
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: -347.898392207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4148 -0.3584 0.0000 1.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9762 -36.0793 -51.2226 -1.2728 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.898392207 Eh
Zero-point correction 0.154764 Eh
Thermal correction to Energy 0.161520 Eh
Thermal correction to Enthalpy 0.162464 Eh
Thermal correction to Gibbs Free Energy 0.123678 Eh
Sum of electronic and zero-point Energies -347.743628 Eh
Sum of electronic and thermal Energies -347.736872 Eh
Sum of electronic and thermal Enthalpies -347.735928 Eh
Sum of electronic and thermal Free Energies -347.774714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4148 -0.3584 0.0000 1.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9762 -36.0793 -51.2226 -1.2728 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License