GENERAL INFO

Title: M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197473
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: -1494.25860621 Eh

Spin

S^2

S**2 before annihilation = 3.8079

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9894 0.5431 -2.0114 2.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2452 -134.1018 -141.5467 -0.5778 -7.4272 -1.1855

JOB |

Energies

Energy Value Units
SCF Done: -1494.25860627 Eh
Zero-point correction 0.517282 Eh
Thermal correction to Energy 0.545210 Eh
Thermal correction to Enthalpy 0.546154 Eh
Thermal correction to Gibbs Free Energy 0.461059 Eh
Sum of electronic and zero-point Energies -1493.741324 Eh
Sum of electronic and thermal Energies -1493.713396 Eh
Sum of electronic and thermal Enthalpies -1493.712452 Eh
Sum of electronic and thermal Free Energies -1493.797548 Eh

Spin

S^2

S**2 before annihilation = 3.8079

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9897 0.5432 -2.0116 2.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2510 -134.1077 -141.5503 -0.5773 -7.4283 -1.1847

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