GENERAL INFO

Title: /vacuum/complexes pme3znnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 12 N 1 P 1 Zn 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -744.256354328 Eh
Zero-point correction 0.154693 Eh
Thermal correction to Energy 0.166045 Eh
Thermal correction to Enthalpy 0.166989 Eh
Thermal correction to Gibbs Free Energy 0.116570 Eh
Sum of electronic and zero-point Energies -744.101661 Eh
Sum of electronic and thermal Energies -744.090310 Eh
Sum of electronic and thermal Enthalpies -744.089366 Eh
Sum of electronic and thermal Free Energies -744.139784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0240 0.0009 0.0026 5.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
9.2841 -38.6169 -38.6255 0.0024 0.0105 0.0002

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