GENERAL INFO

Title: Cr_31a_22_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199068
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H22CrN4O3
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: 1 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: -1649.52848787 Eh

Spin

S^2

S**2 before annihilation = 3.7756

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2703 1.1468 17.6010 18.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4662 -173.3308 -206.0465 7.9559 -16.1738 -10.3797

JOB |

Energies

Energy Value Units
SCF Done: -1649.52848787 Eh
Zero-point correction 0.452152 Eh
Thermal correction to Energy 0.483004 Eh
Thermal correction to Enthalpy 0.483948 Eh
Thermal correction to Gibbs Free Energy 0.387372 Eh
Sum of electronic and zero-point Energies -1649.076336 Eh
Sum of electronic and thermal Energies -1649.045484 Eh
Sum of electronic and thermal Enthalpies -1649.044540 Eh
Sum of electronic and thermal Free Energies -1649.141115 Eh

Spin

S^2

S**2 before annihilation = 3.7756

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2703 1.1468 17.6010 18.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4662 -173.3308 -206.0465 7.9559 -16.1738 -10.3797

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