GENERAL INFO

Title: pd_picyne_3_pph3_int_1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271229
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C84H51PPd
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3697.46620095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1575 -0.9719 -3.5213 3.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-457.6444 -468.0186 -506.1186 -4.4892 2.9307 3.3426

JOB |

Energies

Energy Value Units
SCF Done: -3697.46620095 Eh
Zero-point correction 1.087913 Eh
Thermal correction to Energy 1.152611 Eh
Thermal correction to Enthalpy 1.153555 Eh
Thermal correction to Gibbs Free Energy 0.986757 Eh
Sum of electronic and zero-point Energies -3696.378288 Eh
Sum of electronic and thermal Energies -3696.313590 Eh
Sum of electronic and thermal Enthalpies -3696.312646 Eh
Sum of electronic and thermal Free Energies -3696.479444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1575 -0.9719 -3.5213 3.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-457.6446 -468.0188 -506.1186 -4.4891 2.9307 3.3426

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