GENERAL INFO

Title: M4-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197464
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: -1416.82446678 Eh

Spin

S^2

S**2 before annihilation = 3.8068

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3818 2.6031 -0.9020 3.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9792 -125.3671 -132.8066 -6.2488 0.7664 0.6290

JOB |

Energies

Energy Value Units
SCF Done: -1416.82446681 Eh
Zero-point correction 0.474275 Eh
Thermal correction to Energy 0.500528 Eh
Thermal correction to Enthalpy 0.501472 Eh
Thermal correction to Gibbs Free Energy 0.420182 Eh
Sum of electronic and zero-point Energies -1416.350192 Eh
Sum of electronic and thermal Energies -1416.323939 Eh
Sum of electronic and thermal Enthalpies -1416.322995 Eh
Sum of electronic and thermal Free Energies -1416.404285 Eh

Spin

S^2

S**2 before annihilation = 3.8068

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3830 2.6028 -0.8999 3.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9769 -125.3618 -132.8028 -6.2491 0.7615 0.6278

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