GENERAL INFO

Title: /vacuum/complexes pme3cunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 18 Cu 1 N 3 P 1
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -827.684601535 Eh
Zero-point correction 0.233615 Eh
Thermal correction to Energy 0.250344 Eh
Thermal correction to Enthalpy 0.251288 Eh
Thermal correction to Gibbs Free Energy 0.189006 Eh
Sum of electronic and zero-point Energies -827.450987 Eh
Sum of electronic and thermal Energies -827.434258 Eh
Sum of electronic and thermal Enthalpies -827.433314 Eh
Sum of electronic and thermal Free Energies -827.495596 Eh

Spin

S^2

S**2 before annihilation = 0.7532

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7417 -0.0007 -0.2773 4.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.2940 -30.1750 -49.6822 -0.0030 1.6020 -0.0003

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