GENERAL INFO

Title: IM5-dash
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216224
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C33H32N2O2Ru
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1630.77894453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9808 -1.2766 -2.5479 4.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7074 -225.0639 -232.3817 -16.7990 -8.1164 -7.0845

JOB |

Energies

Energy Value Units
SCF Done: -1630.77894453 Eh
Zero-point correction 0.570408 Eh
Thermal correction to Energy 0.604570 Eh
Thermal correction to Enthalpy 0.605515 Eh
Thermal correction to Gibbs Free Energy 0.501647 Eh
Sum of electronic and zero-point Energies -1630.208537 Eh
Sum of electronic and thermal Energies -1630.174374 Eh
Sum of electronic and thermal Enthalpies -1630.173430 Eh
Sum of electronic and thermal Free Energies -1630.277297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9808 -1.2766 -2.5479 4.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7072 -225.0639 -232.3816 -16.7989 -8.1164 -7.0845

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