GENERAL INFO

Title: /vacuum/complexes nme3mno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 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: -504.192797833 Eh
Zero-point correction 0.136083 Eh
Thermal correction to Energy 0.145654 Eh
Thermal correction to Enthalpy 0.146598 Eh
Thermal correction to Gibbs Free Energy 0.101918 Eh
Sum of electronic and zero-point Energies -504.056714 Eh
Sum of electronic and thermal Energies -504.047144 Eh
Sum of electronic and thermal Enthalpies -504.046200 Eh
Sum of electronic and thermal Free Energies -504.090880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9099 0.0003 0.0003 5.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7652 -49.6135 -49.6174 -0.0006 0.0011 -0.0005

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