GENERAL INFO

Title: //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ni_32a_31//ht_paper_misc/mult_test_molsimps/Ni_32a_31 VAC//ht_paper_misc/mult_test_molsimps/Ni_32a_31/VAC LS Ni_32a_31_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195533
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H17N7Ni
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1439.14329443 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4164 0.0682 -2.0830 7.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0461 -87.3545 -127.9416 -0.1365 -20.6649 0.7641

JOB |

Energies

Energy Value Units
SCF Done: -1439.14329443 Eh
Zero-point correction 0.368674 Eh
Thermal correction to Energy 0.392412 Eh
Thermal correction to Enthalpy 0.393356 Eh
Thermal correction to Gibbs Free Energy 0.314385 Eh
Sum of electronic and zero-point Energies -1438.774621 Eh
Sum of electronic and thermal Energies -1438.750882 Eh
Sum of electronic and thermal Enthalpies -1438.749938 Eh
Sum of electronic and thermal Free Energies -1438.828910 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4164 0.0682 -2.0830 7.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0462 -87.3544 -127.9416 -0.1365 -20.6649 0.7641

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