GENERAL INFO

Title: Cr_3a1_23_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198999
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H20CrN4O3
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: -1495.86908102 Eh

Spin

S^2

S**2 before annihilation = 3.7740

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0643 16.2923 1.3130 17.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3438 -156.2314 -172.6420 5.9339 7.1668 20.7454

JOB |

Energies

Energy Value Units
SCF Done: -1495.86908102 Eh
Zero-point correction 0.405359 Eh
Thermal correction to Energy 0.433633 Eh
Thermal correction to Enthalpy 0.434577 Eh
Thermal correction to Gibbs Free Energy 0.344036 Eh
Sum of electronic and zero-point Energies -1495.463722 Eh
Sum of electronic and thermal Energies -1495.435448 Eh
Sum of electronic and thermal Enthalpies -1495.434504 Eh
Sum of electronic and thermal Free Energies -1495.525045 Eh

Spin

S^2

S**2 before annihilation = 3.7740

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0643 16.2923 1.3130 17.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3438 -156.2314 -172.6420 5.9339 7.1668 20.7454

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