GENERAL INFO

Title: simnet2-anti-pdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C7H21N2P2Pd
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1199.38096140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6009 0.2731 -0.6704 1.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2483 -86.9646 -81.5326 -0.2808 -0.8236 -1.9208

JOB |

Energies

Energy Value Units
SCF Done: -1199.38096140 Eh
Zero-point correction 0.274383 Eh
Thermal correction to Energy 0.293210 Eh
Thermal correction to Enthalpy 0.294154 Eh
Thermal correction to Gibbs Free Energy 0.224313 Eh
Sum of electronic and zero-point Energies -1199.106579 Eh
Sum of electronic and thermal Energies -1199.087752 Eh
Sum of electronic and thermal Enthalpies -1199.086808 Eh
Sum of electronic and thermal Free Energies -1199.156648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6009 0.2731 -0.6704 1.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2483 -86.9646 -81.5326 -0.2808 -0.8236 -1.9208

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