GENERAL INFO

Title: //tpssh_molsimps Cr_31a_8_//tpssh_molsimps/Cr_31a_8_ OH//tpssh_molsimps/Cr_31a_8_/OH HS Cr_31a_8_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197209
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H22CrN5O3
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: -1742.48983105 Eh

Spin

S^2

S**2 before annihilation = 3.7760

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4783 7.6025 9.2396 13.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9474 -206.5701 -220.4883 -16.5305 6.6293 -8.9690

JOB |

Energies

Energy Value Units
SCF Done: -1742.48983105 Eh
Zero-point correction 0.460446 Eh
Thermal correction to Energy 0.492852 Eh
Thermal correction to Enthalpy 0.493797 Eh
Thermal correction to Gibbs Free Energy 0.392403 Eh
Sum of electronic and zero-point Energies -1742.029385 Eh
Sum of electronic and thermal Energies -1741.996979 Eh
Sum of electronic and thermal Enthalpies -1741.996034 Eh
Sum of electronic and thermal Free Energies -1742.097428 Eh

Spin

S^2

S**2 before annihilation = 3.7760

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4783 7.6025 9.2396 13.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9473 -206.5700 -220.4883 -16.5305 6.6293 -8.9690

Report data Creative Commons License
This HTML file Creative Commons License