GENERAL INFO

Title: /vacuum/metal_frag mno3b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Mn 1 O 3
Calculation type: Single point TS
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: -329.506409368 Eh
Zero-point correction 0.009912 Eh
Thermal correction to Energy 0.013790 Eh
Thermal correction to Enthalpy 0.014734 Eh
Thermal correction to Gibbs Free Energy -0.017239 Eh
Sum of electronic and zero-point Energies -329.496498 Eh
Sum of electronic and thermal Energies -329.492620 Eh
Sum of electronic and thermal Enthalpies -329.491676 Eh
Sum of electronic and thermal Free Energies -329.523648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0000 -2.7528 2.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0720 -26.0713 -22.7763 0.0000 0.0004 0.0000

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