GENERAL INFO

Title: Cr_31a_5_oh4_HSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199053
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H24CrN5O
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: 3 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: -1554.62932311 Eh

Spin

S^2

S**2 before annihilation = 2.9105

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7385 1.3342 3.5396 11.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
13.6496 -95.3853 -163.3892 6.6995 9.6320 4.4869

JOB |

Energies

Energy Value Units
SCF Done: -1554.62932311 Eh
Zero-point correction 0.472987 Eh
Thermal correction to Energy 0.503133 Eh
Thermal correction to Enthalpy 0.504077 Eh
Thermal correction to Gibbs Free Energy 0.410779 Eh
Sum of electronic and zero-point Energies -1554.156336 Eh
Sum of electronic and thermal Energies -1554.126190 Eh
Sum of electronic and thermal Enthalpies -1554.125246 Eh
Sum of electronic and thermal Free Energies -1554.218544 Eh

Spin

S^2

S**2 before annihilation = 2.9105

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7386 1.3342 3.5396 11.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
13.6497 -95.3854 -163.3893 6.6995 9.6320 4.4869

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