GENERAL INFO

Title: //tpssh_molsimps Mn_41a_1_//tpssh_molsimps/Mn_41a_1_ VAC//tpssh_molsimps/Mn_41a_1_/VAC HS//tpssh_molsimps/Mn_41a_1_/VAC/HS back//tpssh_molsimps/Mn_41a_1_/VAC/HS/back forw//tpssh_molsimps/Mn_41a_1_/VAC/HS/back/forw back Mn_41a_1_VAC_HS-b_3e-1-f_6e-1-b_9e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197126
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H18MnN6
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: 0 6

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: -1510.47063949 Eh

Spin

S^2

S**2 before annihilation = 8.7554

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8253 -4.1518 -0.9620 11.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7394 -166.9237 -184.4153 4.1545 -0.6658 0.9923

JOB |

Energies

Energy Value Units
SCF Done: -1510.47063949 Eh
Zero-point correction 0.396287 Eh
Thermal correction to Energy 0.421837 Eh
Thermal correction to Enthalpy 0.422781 Eh
Thermal correction to Gibbs Free Energy 0.339661 Eh
Sum of electronic and zero-point Energies -1510.074353 Eh
Sum of electronic and thermal Energies -1510.048803 Eh
Sum of electronic and thermal Enthalpies -1510.047858 Eh
Sum of electronic and thermal Free Energies -1510.130978 Eh

Spin

S^2

S**2 before annihilation = 8.7554

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8253 -4.1518 -0.9620 11.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7396 -166.9236 -184.4153 4.1544 -0.6658 0.9923

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