GENERAL INFO

Title: /TPP TSA3A4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5077
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C26H21Co2O4P
Calculation type: Geometry optimization TS
Method(s): RM06
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: -4410.36057931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6933 4.3425 -0.3602 8.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0183 -204.6908 -202.6682 7.2265 -4.0034 -1.5635

JOB |

Energies

Energy Value Units
SCF Done: -4410.36057931 Eh
Zero-point correction 0.392094 Eh
Thermal correction to Energy 0.425156 Eh
Thermal correction to Enthalpy 0.426100 Eh
Thermal correction to Gibbs Free Energy 0.323771 Eh
Sum of electronic and zero-point Energies -4409.968485 Eh
Sum of electronic and thermal Energies -4409.935423 Eh
Sum of electronic and thermal Enthalpies -4409.934479 Eh
Sum of electronic and thermal Free Energies -4410.036808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6934 4.3425 -0.3602 8.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0187 -204.6910 -202.6685 7.2264 -4.0034 -1.5635

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