GENERAL INFO

Title: q_B3LYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194619
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C13H18FeP
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2111.42117925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3911 -2.1755 10.4549 11.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2543 -87.4111 -52.5883 3.8996 -19.0132 -7.5973

JOB |

Energies

Energy Value Units
SCF Done: -2111.42117925 Eh
Zero-point correction 0.274897 Eh
Thermal correction to Energy 0.290710 Eh
Thermal correction to Enthalpy 0.291654 Eh
Thermal correction to Gibbs Free Energy 0.232166 Eh
Sum of electronic and zero-point Energies -2111.146282 Eh
Sum of electronic and thermal Energies -2111.130469 Eh
Sum of electronic and thermal Enthalpies -2111.129525 Eh
Sum of electronic and thermal Free Energies -2111.189013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3911 -2.1755 10.4549 11.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2543 -87.4111 -52.5883 3.8996 -19.0132 -7.5973

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