GENERAL INFO

Title: IM6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493256
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: -2924.49661535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3214 3.6453 -2.1819 6.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.1406 -317.7732 -333.6557 -10.3647 3.5004 9.7813

JOB |

Energies

Energy Value Units
SCF Done: -2924.49661535 Eh
Zero-point correction 1.023428 Eh
Thermal correction to Energy 1.081832 Eh
Thermal correction to Enthalpy 1.082776 Eh
Thermal correction to Gibbs Free Energy 0.930072 Eh
Sum of electronic and zero-point Energies -2923.473188 Eh
Sum of electronic and thermal Energies -2923.414784 Eh
Sum of electronic and thermal Enthalpies -2923.413839 Eh
Sum of electronic and thermal Free Energies -2923.566544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3214 3.6453 -2.1819 6.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.1406 -317.7732 -333.6557 -10.3648 3.5004 9.7813

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