GENERAL INFO

Title: Cr_41a_3_oh4_HS-cartesianb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198972
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H18CrN5O
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: -1398.87842305 Eh

Spin

S^2

S**2 before annihilation = 3.0758

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5885 0.6028 8.1912 8.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0010 -121.3702 -175.6891 0.9333 -4.6849 -1.6633

JOB |

Energies

Energy Value Units
SCF Done: -1398.87842305 Eh
Zero-point correction 0.376309 Eh
Thermal correction to Energy 0.401848 Eh
Thermal correction to Enthalpy 0.402792 Eh
Thermal correction to Gibbs Free Energy 0.321149 Eh
Sum of electronic and zero-point Energies -1398.502114 Eh
Sum of electronic and thermal Energies -1398.476575 Eh
Sum of electronic and thermal Enthalpies -1398.475631 Eh
Sum of electronic and thermal Free Energies -1398.557274 Eh

Spin

S^2

S**2 before annihilation = 3.0758

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5885 0.6028 8.1912 8.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0010 -121.3702 -175.6891 0.9333 -4.6849 -1.6633

Report data Creative Commons License
This HTML file Creative Commons License