GENERAL INFO

Title: IM0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493248
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean
Formula: C72H60P4Pd
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4267.32208726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 -0.0463 0.0159 0.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-439.8682 -440.5572 -444.7498 -0.1196 2.5895 1.3127

JOB |

Energies

Energy Value Units
SCF Done: -4267.32208726 Eh
Zero-point correction 1.109386 Eh
Thermal correction to Energy 1.178679 Eh
Thermal correction to Enthalpy 1.179623 Eh
Thermal correction to Gibbs Free Energy 0.999725 Eh
Sum of electronic and zero-point Energies -4266.212701 Eh
Sum of electronic and thermal Energies -4266.143409 Eh
Sum of electronic and thermal Enthalpies -4266.142464 Eh
Sum of electronic and thermal Free Energies -4266.322363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 -0.0463 0.0159 0.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-439.8681 -440.5571 -444.7497 -0.1196 2.5895 1.3128

Report data Creative Commons License
This HTML file Creative Commons License