GENERAL INFO

Title: TS3OA_P
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493275
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William: Tantillo, Dean
Formula: C49H61B2NO6PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2924.44897055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7257 -3.9482 -1.8817 5.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.8854 -312.5004 -329.9385 -10.4587 2.1426 9.1583

JOB |

Energies

Energy Value Units
SCF Done: -2924.44897055 Eh
Zero-point correction 1.021713 Eh
Thermal correction to Energy 1.080658 Eh
Thermal correction to Enthalpy 1.081602 Eh
Thermal correction to Gibbs Free Energy 0.927909 Eh
Sum of electronic and zero-point Energies -2923.427258 Eh
Sum of electronic and thermal Energies -2923.368313 Eh
Sum of electronic and thermal Enthalpies -2923.367368 Eh
Sum of electronic and thermal Free Energies -2923.521062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7257 -3.9482 -1.8817 5.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.8852 -312.5003 -329.9383 -10.4587 2.1425 9.1583

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