GENERAL INFO

Title: IM4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493254
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: -2924.46107043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1838 -1.0929 0.8192 2.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.9254 -309.6215 -325.7552 -12.5079 13.3790 17.7632

JOB |

Energies

Energy Value Units
SCF Done: -2924.46107043 Eh
Zero-point correction 1.022551 Eh
Thermal correction to Energy 1.081325 Eh
Thermal correction to Enthalpy 1.082269 Eh
Thermal correction to Gibbs Free Energy 0.928855 Eh
Sum of electronic and zero-point Energies -2923.438520 Eh
Sum of electronic and thermal Energies -2923.379745 Eh
Sum of electronic and thermal Enthalpies -2923.378801 Eh
Sum of electronic and thermal Free Energies -2923.532215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1838 -1.0929 0.8193 2.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.9252 -309.6213 -325.7550 -12.5078 13.3790 17.7632

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