GENERAL INFO

Title: Ru_32a_31_O_LS-b_4e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198740
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H17N7ORu
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: 2 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: -1438.97224865 Eh

Spin

S^2

S**2 before annihilation = 2.0110

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2683 0.1880 4.4622 7.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4069 -91.4834 -163.0956 1.3262 33.1330 0.5673

JOB |

Energies

Energy Value Units
SCF Done: -1438.97224865 Eh
Zero-point correction 0.371761 Eh
Thermal correction to Energy 0.396526 Eh
Thermal correction to Enthalpy 0.397470 Eh
Thermal correction to Gibbs Free Energy 0.315521 Eh
Sum of electronic and zero-point Energies -1438.600487 Eh
Sum of electronic and thermal Energies -1438.575723 Eh
Sum of electronic and thermal Enthalpies -1438.574778 Eh
Sum of electronic and thermal Free Energies -1438.656728 Eh

Spin

S^2

S**2 before annihilation = 2.0110

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2682 0.1880 4.4622 7.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4069 -91.4834 -163.0956 1.3263 33.1330 0.5673

Report data Creative Commons License
This HTML file Creative Commons License