GENERAL INFO

Title: /vacuum/complexes pf3mno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: F 3 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: -970.589203483 Eh
Zero-point correction 0.021265 Eh
Thermal correction to Energy 0.030319 Eh
Thermal correction to Enthalpy 0.031263 Eh
Thermal correction to Gibbs Free Energy -0.014788 Eh
Sum of electronic and zero-point Energies -970.567938 Eh
Sum of electronic and thermal Energies -970.558885 Eh
Sum of electronic and thermal Enthalpies -970.557940 Eh
Sum of electronic and thermal Free Energies -970.603992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1912 -0.0038 0.0001 1.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7644 -53.8337 -53.8341 0.0040 -0.0010 0.0003

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