GENERAL INFO

Title: /vacuum/complexes ph3mno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 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: -672.802037881 Eh
Zero-point correction 0.038795 Eh
Thermal correction to Energy 0.045642 Eh
Thermal correction to Enthalpy 0.046587 Eh
Thermal correction to Gibbs Free Energy 0.007315 Eh
Sum of electronic and zero-point Energies -672.763243 Eh
Sum of electronic and thermal Energies -672.756395 Eh
Sum of electronic and thermal Enthalpies -672.755451 Eh
Sum of electronic and thermal Free Energies -672.794723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9464 0.0035 -0.0019 6.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1634 -41.0770 -41.0781 0.0093 -0.0049 0.0000

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