GENERAL INFO

Title: //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Cr_31a_1_//ht_paper_misc/mult_test_molsimps/Cr_31a_1_ OH//ht_paper_misc/mult_test_molsimps/Cr_31a_1_/OH HS//ht_paper_misc/mult_test_molsimps/Cr_31a_1_/OH/HS back Cr_31a_1_OH_HS-b_3e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195559
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: -1740.53189221 Eh

Spin

S^2

S**2 before annihilation = 3.7776

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6896 -5.3573 -3.5320 7.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3377 -151.9174 -147.9684 -20.9818 -19.4443 -23.4806

JOB |

Energies

Energy Value Units
SCF Done: -1740.53189221 Eh
Zero-point correction 0.494687 Eh
Thermal correction to Energy 0.527392 Eh
Thermal correction to Enthalpy 0.528336 Eh
Thermal correction to Gibbs Free Energy 0.427939 Eh
Sum of electronic and zero-point Energies -1740.037205 Eh
Sum of electronic and thermal Energies -1740.004500 Eh
Sum of electronic and thermal Enthalpies -1740.003556 Eh
Sum of electronic and thermal Free Energies -1740.103953 Eh

Spin

S^2

S**2 before annihilation = 3.7776

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6896 -5.3573 -3.5319 7.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3379 -151.9175 -147.9685 -20.9818 -19.4444 -23.4806

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