GENERAL INFO

Title: N0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197455
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: -1494.27723250 Eh

Spin

S^2

S**2 before annihilation = 3.8233

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1145 0.8017 -0.7808 3.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0696 -135.4939 -143.5148 0.1488 -3.3610 4.3602

JOB |

Energies

Energy Value Units
SCF Done: -1494.27723262 Eh
Zero-point correction 0.519617 Eh
Thermal correction to Energy 0.546946 Eh
Thermal correction to Enthalpy 0.547891 Eh
Thermal correction to Gibbs Free Energy 0.462656 Eh
Sum of electronic and zero-point Energies -1493.757615 Eh
Sum of electronic and thermal Energies -1493.730286 Eh
Sum of electronic and thermal Enthalpies -1493.729342 Eh
Sum of electronic and thermal Free Energies -1493.814577 Eh

Spin

S^2

S**2 before annihilation = 3.8233

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1127 0.8011 -0.7782 3.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0569 -135.4820 -143.5089 0.1505 -3.3584 4.3611

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