GENERAL INFO

Title: IM2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493251
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William: Tantillo, Dean
Formula: C42H39P2Pd
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: -2431.04388741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7767 -1.1181 0.2982 1.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.8387 -249.5058 -236.4335 -1.9649 -2.1326 -4.7909

JOB |

Energies

Energy Value Units
SCF Done: -2431.04388741 Eh
Zero-point correction 0.692434 Eh
Thermal correction to Energy 0.733701 Eh
Thermal correction to Enthalpy 0.734645 Eh
Thermal correction to Gibbs Free Energy 0.614129 Eh
Sum of electronic and zero-point Energies -2430.351453 Eh
Sum of electronic and thermal Energies -2430.310187 Eh
Sum of electronic and thermal Enthalpies -2430.309243 Eh
Sum of electronic and thermal Free Energies -2430.429759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7767 -1.1181 0.2982 1.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.8388 -249.5060 -236.4338 -1.9649 -2.1327 -4.7910

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