GENERAL INFO

Title: M3-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197465
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C15H35CrNP2
Calculation type: Geometry optimization Minimum
Method(s): UM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 4

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent MethylCycloHexane
Eps= 2.024000
Eps(inf)= 2.025214

JOB |

Energies

Energy Value Units
SCF Done: -1416.84615468 Eh

Spin

S^2

S**2 before annihilation = 3.7944

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3502 -2.1931 1.5904 2.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4486 -127.9559 -131.4575 6.8532 1.6912 9.5061

JOB |

Energies

Energy Value Units
SCF Done: -1416.84615469 Eh
Zero-point correction 0.476867 Eh
Thermal correction to Energy 0.503227 Eh
Thermal correction to Enthalpy 0.504171 Eh
Thermal correction to Gibbs Free Energy 0.421653 Eh
Sum of electronic and zero-point Energies -1416.369288 Eh
Sum of electronic and thermal Energies -1416.342928 Eh
Sum of electronic and thermal Enthalpies -1416.341984 Eh
Sum of electronic and thermal Free Energies -1416.424502 Eh

Spin

S^2

S**2 before annihilation = 3.7944

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3503 -2.1932 1.5899 2.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4479 -127.9558 -131.4577 6.8541 1.6918 9.5064

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