GENERAL INFO

Title: /Cy_OH_2H 2-Cy-OH-2H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198143
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C36H51FeN7O
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
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: -1983.91214750 Eh

Spin

S^2

S**2 before annihilation = 8.7627

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5369 -4.7600 2.1849 5.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4584 -219.8096 -240.1866 0.8788 3.1125 6.6333

JOB |

Energies

Energy Value Units
SCF Done: -1983.91214750 Eh
Zero-point correction 0.848652 Eh
Thermal correction to Energy 0.889269 Eh
Thermal correction to Enthalpy 0.890213 Eh
Thermal correction to Gibbs Free Energy 0.773663 Eh
Sum of electronic and zero-point Energies -1983.063496 Eh
Sum of electronic and thermal Energies -1983.022879 Eh
Sum of electronic and thermal Enthalpies -1983.021935 Eh
Sum of electronic and thermal Free Energies -1983.138485 Eh

Spin

S^2

S**2 before annihilation = 8.7627

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5369 -4.7600 2.1849 5.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4585 -219.8097 -240.1867 0.8788 3.1125 6.6333

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