GENERAL INFO

Title: Cr_31a_16_OH_HS-fromOOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199086
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C32H23CrN4O4
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: 0 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: -1839.87517513 Eh

Spin

S^2

S**2 before annihilation = 3.7725

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6429 4.9517 17.4042 18.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6803 -209.2399 -270.6824 4.8407 -0.5490 1.1055

JOB |

Energies

Energy Value Units
SCF Done: -1839.87517512 Eh
Zero-point correction 0.484385 Eh
Thermal correction to Energy 0.518104 Eh
Thermal correction to Enthalpy 0.519049 Eh
Thermal correction to Gibbs Free Energy 0.416245 Eh
Sum of electronic and zero-point Energies -1839.390790 Eh
Sum of electronic and thermal Energies -1839.357071 Eh
Sum of electronic and thermal Enthalpies -1839.356127 Eh
Sum of electronic and thermal Free Energies -1839.458930 Eh

Spin

S^2

S**2 before annihilation = 3.7725

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6429 4.9518 17.4042 18.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6803 -209.2399 -270.6824 4.8407 -0.5490 1.1055

Report data Creative Commons License
This HTML file Creative Commons License