GENERAL INFO

Title: /vacuum/complexes pme3cucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 9 Cu 1 N 1 P 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -751.370131938 Eh
Zero-point correction 0.122719 Eh
Thermal correction to Energy 0.134025 Eh
Thermal correction to Enthalpy 0.134969 Eh
Thermal correction to Gibbs Free Energy 0.084981 Eh
Sum of electronic and zero-point Energies -751.247413 Eh
Sum of electronic and thermal Energies -751.236107 Eh
Sum of electronic and thermal Enthalpies -751.235163 Eh
Sum of electronic and thermal Free Energies -751.285151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8777 -0.0019 -0.0005 11.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6204 -55.3236 -55.3251 0.0082 0.0039 -0.0004

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