GENERAL INFO

Title: enoneTS-IRC-R
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216240
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: -1630.82821154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6815 -3.8156 0.3539 6.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9401 -230.3977 -238.3624 -14.3467 -1.5725 6.0551

JOB |

Energies

Energy Value Units
SCF Done: -1630.82821154 Eh
Zero-point correction 0.570256 Eh
Thermal correction to Energy 0.604214 Eh
Thermal correction to Enthalpy 0.605158 Eh
Thermal correction to Gibbs Free Energy 0.503435 Eh
Sum of electronic and zero-point Energies -1630.257955 Eh
Sum of electronic and thermal Energies -1630.223998 Eh
Sum of electronic and thermal Enthalpies -1630.223054 Eh
Sum of electronic and thermal Free Energies -1630.324777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6815 -3.8156 0.3539 6.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9401 -230.3977 -238.3624 -14.3467 -1.5725 6.0552

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