GENERAL INFO

Title: /vacuum/complexes fenilno2feco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 10 H 4 Fe 1 N 1 O 6
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: -1013.57403707 Eh
Zero-point correction 0.125828 Eh
Thermal correction to Energy 0.143160 Eh
Thermal correction to Enthalpy 0.144104 Eh
Thermal correction to Gibbs Free Energy 0.077392 Eh
Sum of electronic and zero-point Energies -1013.448209 Eh
Sum of electronic and thermal Energies -1013.430877 Eh
Sum of electronic and thermal Enthalpies -1013.429933 Eh
Sum of electronic and thermal Free Energies -1013.496645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4150 0.0060 0.0001 1.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7605 -123.4952 -126.1235 0.7070 -0.0017 -0.0051

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