GENERAL INFO

Title: enoneTS-IRC-P
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216242
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: -1630.79888704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1585 -3.6094 1.0694 3.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.9788 -211.3361 -242.5437 -7.0386 2.8939 10.3852

JOB |

Energies

Energy Value Units
SCF Done: -1630.79888704 Eh
Zero-point correction 0.566812 Eh
Thermal correction to Energy 0.600932 Eh
Thermal correction to Enthalpy 0.601876 Eh
Thermal correction to Gibbs Free Energy 0.499843 Eh
Sum of electronic and zero-point Energies -1630.232075 Eh
Sum of electronic and thermal Energies -1630.197955 Eh
Sum of electronic and thermal Enthalpies -1630.197011 Eh
Sum of electronic and thermal Free Energies -1630.299044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1585 -3.6094 1.0694 3.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.9788 -211.3359 -242.5436 -7.0386 2.8939 10.3852

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