GENERAL INFO

Title: /vacuum/complexes nhcfeco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 4 Fe 1 N 2 O 4
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -803.557813359 Eh
Zero-point correction 0.107980 Eh
Thermal correction to Energy 0.122220 Eh
Thermal correction to Enthalpy 0.123164 Eh
Thermal correction to Gibbs Free Energy 0.064577 Eh
Sum of electronic and zero-point Energies -803.449833 Eh
Sum of electronic and thermal Energies -803.435593 Eh
Sum of electronic and thermal Enthalpies -803.434649 Eh
Sum of electronic and thermal Free Energies -803.493237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0446 -0.1488 -0.0004 7.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2660 -85.4612 -99.0539 0.1434 -0.0019 0.0007

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