GENERAL INFO

Title: /Cy_OH_3H 2-Cy-OH-3H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198152
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: -1983.92927103 Eh

Spin

S^2

S**2 before annihilation = 8.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7212 -3.0970 1.8187 3.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3446 -237.3525 -234.4728 -0.9923 2.0102 1.1791

JOB |

Energies

Energy Value Units
SCF Done: -1983.92927103 Eh
Zero-point correction 0.848871 Eh
Thermal correction to Energy 0.888903 Eh
Thermal correction to Enthalpy 0.889847 Eh
Thermal correction to Gibbs Free Energy 0.776237 Eh
Sum of electronic and zero-point Energies -1983.080400 Eh
Sum of electronic and thermal Energies -1983.040369 Eh
Sum of electronic and thermal Enthalpies -1983.039424 Eh
Sum of electronic and thermal Free Energies -1983.153034 Eh

Spin

S^2

S**2 before annihilation = 8.7622

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7212 -3.0970 1.8187 3.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3446 -237.3525 -234.4728 -0.9923 2.0102 1.1791

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