GENERAL INFO

Title: Cr_3a1_20_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199007
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H20CrN5O3
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 3

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: -1664.88670685 Eh

Spin

S^2

S**2 before annihilation = 2.0809

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7001 18.7474 -1.4222 18.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4661 -140.5708 -204.7071 -1.9622 0.7208 13.9278

JOB |

Energies

Energy Value Units
SCF Done: -1664.88670685 Eh
Zero-point correction 0.429776 Eh
Thermal correction to Energy 0.459587 Eh
Thermal correction to Enthalpy 0.460532 Eh
Thermal correction to Gibbs Free Energy 0.366233 Eh
Sum of electronic and zero-point Energies -1664.456931 Eh
Sum of electronic and thermal Energies -1664.427119 Eh
Sum of electronic and thermal Enthalpies -1664.426175 Eh
Sum of electronic and thermal Free Energies -1664.520474 Eh

Spin

S^2

S**2 before annihilation = 2.0809

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7001 18.7474 -1.4222 18.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4661 -140.5708 -204.7071 -1.9622 0.7208 13.9278

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