GENERAL INFO

Title: /vacuum/complexes ofenofecl2sextup_new
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 Cl 2 Fe 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1274.15900549 Eh

Spin

S^2

S**2 before annihilation = 8.7659

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9797 -0.0024 -0.0010 3.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6859 -56.1344 -66.5785 0.0033 -0.0072 0.0106

JOB |

Energies

Energy Value Units
SCF Done: -1274.15900549 Eh
Zero-point correction 0.072941 Eh
Thermal correction to Energy 0.082429 Eh
Thermal correction to Enthalpy 0.083373 Eh
Thermal correction to Gibbs Free Energy 0.032788 Eh
Sum of electronic and zero-point Energies -1274.086064 Eh
Sum of electronic and thermal Energies -1274.076577 Eh
Sum of electronic and thermal Enthalpies -1274.075633 Eh
Sum of electronic and thermal Free Energies -1274.126217 Eh

Spin

S^2

S**2 before annihilation = 8.7659

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9797 -0.0024 -0.0010 3.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6859 -56.1344 -66.5785 0.0033 -0.0072 0.0106

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