GENERAL INFO

Title: /monometallic_sodiation/TS Na2-ben-C6F5H-Int-ts-disp-Bb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216821
Program: Gaussian 09 EM64L-G09RevA.02
Author: Mu, Manting
Formula: C24H43F5N2Si4Na2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3031.56604874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6942 -5.1383 0.1713 11.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.4229 -255.8832 -243.1162 -5.8639 -0.6534 3.6248

JOB |

Energies

Energy Value Units
SCF Done: -3031.56604874 Eh
Zero-point correction 0.629008 Eh
Thermal correction to Energy 0.681868 Eh
Thermal correction to Enthalpy 0.682813 Eh
Thermal correction to Gibbs Free Energy 0.540185 Eh
Sum of electronic and zero-point Energies -3030.937040 Eh
Sum of electronic and thermal Energies -3030.884180 Eh
Sum of electronic and thermal Enthalpies -3030.883236 Eh
Sum of electronic and thermal Free Energies -3031.025864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6942 -5.1383 0.1713 11.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.4229 -255.8832 -243.1162 -5.8639 -0.6534 3.6248

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