GENERAL INFO

Title: d_B3LYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194645
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C16H14Fe
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: -1882.17097896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0873 0.0196 -0.3324 0.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3814 -99.5124 -100.6360 0.8851 1.0989 0.1489

JOB |

Energies

Energy Value Units
SCF Done: -1882.17097896 Eh
Zero-point correction 0.250435 Eh
Thermal correction to Energy 0.263720 Eh
Thermal correction to Enthalpy 0.264664 Eh
Thermal correction to Gibbs Free Energy 0.209388 Eh
Sum of electronic and zero-point Energies -1881.920544 Eh
Sum of electronic and thermal Energies -1881.907259 Eh
Sum of electronic and thermal Enthalpies -1881.906315 Eh
Sum of electronic and thermal Free Energies -1881.961591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0873 0.0196 -0.3324 0.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3814 -99.5124 -100.6361 0.8851 1.0990 0.1489

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