GENERAL INFO

Title: /vacuum/complexes nh3mno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Mn 1 N 1 O 3
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: -386.225413837 Eh
Zero-point correction 0.050587 Eh
Thermal correction to Energy 0.056672 Eh
Thermal correction to Enthalpy 0.057617 Eh
Thermal correction to Gibbs Free Energy 0.020661 Eh
Sum of electronic and zero-point Energies -386.174827 Eh
Sum of electronic and thermal Energies -386.168741 Eh
Sum of electronic and thermal Enthalpies -386.167797 Eh
Sum of electronic and thermal Free Energies -386.204753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6093 0.0004 0.0005 6.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.0875 -33.6840 -33.6830 -0.0006 -0.0009 0.0007

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