GENERAL INFO

Title: /vacuum/complexes fenilclmno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 Cl 1 Mn 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1021.20679876 Eh
Zero-point correction 0.091248 Eh
Thermal correction to Energy 0.101511 Eh
Thermal correction to Enthalpy 0.102456 Eh
Thermal correction to Gibbs Free Energy 0.053152 Eh
Sum of electronic and zero-point Energies -1021.115551 Eh
Sum of electronic and thermal Energies -1021.105287 Eh
Sum of electronic and thermal Enthalpies -1021.104343 Eh
Sum of electronic and thermal Free Energies -1021.153647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2579 0.0023 -0.0767 2.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6774 -72.9638 -83.7760 -0.0001 -0.0443 0.0005

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