GENERAL INFO

Title: simnet2-anti-pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C7H17N2PPd
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -855.815268900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6257 0.2630 0.1098 3.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0038 -86.2680 -95.3868 -0.5261 1.6071 -0.0114

JOB |

Energies

Energy Value Units
SCF Done: -855.815268900 Eh
Zero-point correction 0.236419 Eh
Thermal correction to Energy 0.251937 Eh
Thermal correction to Enthalpy 0.252881 Eh
Thermal correction to Gibbs Free Energy 0.190216 Eh
Sum of electronic and zero-point Energies -855.578850 Eh
Sum of electronic and thermal Energies -855.563332 Eh
Sum of electronic and thermal Enthalpies -855.562388 Eh
Sum of electronic and thermal Free Energies -855.625053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6257 0.2630 0.1098 3.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0038 -86.2680 -95.3868 -0.5261 1.6071 -0.0114

Report data Creative Commons License
This HTML file Creative Commons License