GENERAL INFO

Title: /BrF NaCoHMDS-prod-tBrF-dispbbfbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292248
Program: Gaussian 09 ES64L-G09RevD.01
Author: Mu, Manting
Formula: C18H37Br2CoF2N2Si4Na
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2509.09019372 Eh

Spin

S^2

S**2 before annihilation = 3.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3268 4.5335 0.0750 7.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.1924 -245.1468 -236.4285 7.8529 -0.1550 1.0602

JOB |

Energies

Energy Value Units
SCF Done: -2509.09019372 Eh
Zero-point correction 0.520258 Eh
Thermal correction to Energy 0.565815 Eh
Thermal correction to Enthalpy 0.566759 Eh
Thermal correction to Gibbs Free Energy 0.441758 Eh
Sum of electronic and zero-point Energies -2508.569936 Eh
Sum of electronic and thermal Energies -2508.524379 Eh
Sum of electronic and thermal Enthalpies -2508.523435 Eh
Sum of electronic and thermal Free Energies -2508.648436 Eh

Spin

S^2

S**2 before annihilation = 3.7571

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3268 4.5335 0.0750 7.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.1924 -245.1468 -236.4285 7.8529 -0.1550 1.0602

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