GENERAL INFO

Title: M5-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197460
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C17H37CrNP2
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: -1494.26166949 Eh

Spin

S^2

S**2 before annihilation = 3.7905

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1088 -0.2800 -0.3358 2.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9702 -130.1413 -149.3190 -1.8502 -10.3811 -0.2904

JOB |

Energies

Energy Value Units
SCF Done: -1494.26166950 Eh
Zero-point correction 0.519167 Eh
Thermal correction to Energy 0.546454 Eh
Thermal correction to Enthalpy 0.547398 Eh
Thermal correction to Gibbs Free Energy 0.463073 Eh
Sum of electronic and zero-point Energies -1493.742502 Eh
Sum of electronic and thermal Energies -1493.715215 Eh
Sum of electronic and thermal Enthalpies -1493.714271 Eh
Sum of electronic and thermal Free Energies -1493.798596 Eh

Spin

S^2

S**2 before annihilation = 3.7905

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1089 -0.2794 -0.3345 2.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9695 -130.1431 -149.3196 -1.8499 -10.3806 -0.2900

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