GENERAL INFO

Title: CCHCCTMS_B3LYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194600
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C17H18FeSi
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: -2212.16212732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0526 0.4272 -0.2624 0.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6547 -122.0785 -118.5709 -0.4278 3.0902 1.1268

JOB |

Energies

Energy Value Units
SCF Done: -2212.16212732 Eh
Zero-point correction 0.289317 Eh
Thermal correction to Energy 0.310233 Eh
Thermal correction to Enthalpy 0.311178 Eh
Thermal correction to Gibbs Free Energy 0.236512 Eh
Sum of electronic and zero-point Energies -2211.872810 Eh
Sum of electronic and thermal Energies -2211.851894 Eh
Sum of electronic and thermal Enthalpies -2211.850950 Eh
Sum of electronic and thermal Free Energies -2211.925615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0526 0.4272 -0.2625 0.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6546 -122.0785 -118.5707 -0.4278 3.0901 1.1269

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