GENERAL INFO

Title: m_B3LYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194627
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C13H15FeNO
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: -1898.44742539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6931 -1.2626 -1.2600 3.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9620 -96.7397 -103.4732 6.9333 -7.0344 -6.9432

JOB |

Energies

Energy Value Units
SCF Done: -1898.44742539 Eh
Zero-point correction 0.252367 Eh
Thermal correction to Energy 0.267263 Eh
Thermal correction to Enthalpy 0.268207 Eh
Thermal correction to Gibbs Free Energy 0.209450 Eh
Sum of electronic and zero-point Energies -1898.195058 Eh
Sum of electronic and thermal Energies -1898.180162 Eh
Sum of electronic and thermal Enthalpies -1898.179218 Eh
Sum of electronic and thermal Free Energies -1898.237975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6931 -1.2626 -1.2600 3.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9620 -96.7397 -103.4733 6.9333 -7.0344 -6.9432

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