GENERAL INFO

Title: IM2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472125
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C41H38O2P2Pd
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: -2542.80117944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6355 6.4301 -0.0839 6.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.8125 -292.8082 -261.4680 -8.7256 7.0535 8.3561

JOB |

Energies

Energy Value Units
SCF Done: -2542.80117944 Eh
Zero-point correction 0.678349 Eh
Thermal correction to Energy 0.722472 Eh
Thermal correction to Enthalpy 0.723416 Eh
Thermal correction to Gibbs Free Energy 0.594623 Eh
Sum of electronic and zero-point Energies -2542.122831 Eh
Sum of electronic and thermal Energies -2542.078708 Eh
Sum of electronic and thermal Enthalpies -2542.077764 Eh
Sum of electronic and thermal Free Energies -2542.206556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6355 6.4301 -0.0839 6.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.8124 -292.8081 -261.4679 -8.7256 7.0534 8.3560

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