GENERAL INFO

Title: PhPh_B3LYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194608
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C22H18Fe
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2113.32588871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0417 0.4161 -0.0373 0.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5350 -130.6714 -135.2211 0.2683 9.7292 -0.1454

JOB |

Energies

Energy Value Units
SCF Done: -2113.32588871 Eh
Zero-point correction 0.331494 Eh
Thermal correction to Energy 0.349407 Eh
Thermal correction to Enthalpy 0.350352 Eh
Thermal correction to Gibbs Free Energy 0.284646 Eh
Sum of electronic and zero-point Energies -2112.994395 Eh
Sum of electronic and thermal Energies -2112.976481 Eh
Sum of electronic and thermal Enthalpies -2112.975537 Eh
Sum of electronic and thermal Free Energies -2113.041243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0417 0.4161 -0.0373 0.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5350 -130.6714 -135.2211 0.2683 9.7292 -0.1454

Report data Creative Commons License
This HTML file Creative Commons License