GENERAL INFO

Title: //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Cr_3a1_1_//ht_paper_misc/mult_test_molsimps/Cr_3a1_1_ OH//ht_paper_misc/mult_test_molsimps/Cr_3a1_1_/OH HS//ht_paper_misc/mult_test_molsimps/Cr_3a1_1_/OH/HS forw Cr_3a1_1_OH_HS-f_3e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195550
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H24CrN7O
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 4

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: -1740.53610892 Eh

Spin

S^2

S**2 before annihilation = 3.7759

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0852 4.7336 11.9832 13.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9422 -132.3300 -164.3193 0.6902 -3.3031 -3.6695

JOB |

Energies

Energy Value Units
SCF Done: -1740.53610892 Eh
Zero-point correction 0.494953 Eh
Thermal correction to Energy 0.526374 Eh
Thermal correction to Enthalpy 0.527319 Eh
Thermal correction to Gibbs Free Energy 0.430837 Eh
Sum of electronic and zero-point Energies -1740.041156 Eh
Sum of electronic and thermal Energies -1740.009735 Eh
Sum of electronic and thermal Enthalpies -1740.008790 Eh
Sum of electronic and thermal Free Energies -1740.105272 Eh

Spin

S^2

S**2 before annihilation = 3.7759

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0852 4.7336 11.9832 13.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9423 -132.3300 -164.3193 0.6902 -3.3031 -3.6695

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