GENERAL INFO

Title: /vacuum/complexes fenilno2mno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 Mn 1 N 1 O 5
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: -766.119753284 Eh
Zero-point correction 0.103216 Eh
Thermal correction to Energy 0.114892 Eh
Thermal correction to Enthalpy 0.115836 Eh
Thermal correction to Gibbs Free Energy 0.061606 Eh
Sum of electronic and zero-point Energies -766.016537 Eh
Sum of electronic and thermal Energies -766.004861 Eh
Sum of electronic and thermal Enthalpies -766.003917 Eh
Sum of electronic and thermal Free Energies -766.058148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4700 0.0399 -0.0066 1.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4244 -78.3546 -85.3541 -0.1492 0.0154 0.0108

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