GENERAL INFO

Title: /vacuum/complexes pme3mno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Mn 1 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -790.837036825 Eh
Zero-point correction 0.125544 Eh
Thermal correction to Energy 0.137484 Eh
Thermal correction to Enthalpy 0.138429 Eh
Thermal correction to Gibbs Free Energy 0.087391 Eh
Sum of electronic and zero-point Energies -790.711493 Eh
Sum of electronic and thermal Energies -790.699552 Eh
Sum of electronic and thermal Enthalpies -790.698608 Eh
Sum of electronic and thermal Free Energies -790.749646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1201 -0.0027 -0.0035 7.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8687 -55.6014 -55.6058 -0.0088 -0.0101 -0.0030

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