GENERAL INFO

Title: N1_-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197444
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C17H39CrNP2
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: -1495.47663939 Eh

Spin

S^2

S**2 before annihilation = 3.8065

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5194 -0.2266 2.0967 2.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2968 -134.5334 -151.6390 -0.5746 -0.1845 3.4639

JOB |

Energies

Energy Value Units
SCF Done: -1495.47663945 Eh
Zero-point correction 0.540158 Eh
Thermal correction to Energy 0.568321 Eh
Thermal correction to Enthalpy 0.569265 Eh
Thermal correction to Gibbs Free Energy 0.483174 Eh
Sum of electronic and zero-point Energies -1494.936482 Eh
Sum of electronic and thermal Energies -1494.908319 Eh
Sum of electronic and thermal Enthalpies -1494.907375 Eh
Sum of electronic and thermal Free Energies -1494.993465 Eh

Spin

S^2

S**2 before annihilation = 3.8065

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5195 -0.2242 2.0966 2.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2921 -134.5260 -151.6379 -0.5785 -0.1839 3.4643

Report data Creative Commons License
This HTML file Creative Commons License