GENERAL INFO

Title: I2_66_SOS
Browse item: https://iochem.udg.edu:8443/browse/handle/100/841
Program: Gaussian 09 ES64L-G09RevE.01
Author: Artigas, Albert
Formula: C 73 H 6
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2785.21968225 Eh

Spin

S^2

S**2 before annihilation = 1.1943

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4650 0.4015 -0.0928 4.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.6211 -400.1426 -399.3940 2.5567 0.8807 -1.5412

JOB |

Energies

Energy Value Units
SCF Done: -2785.21968225 Eh
Zero-point correction 0.517252 Eh
Thermal correction to Energy 0.546616 Eh
Thermal correction to Enthalpy 0.547560 Eh
Thermal correction to Gibbs Free Energy 0.465792 Eh
Sum of electronic and zero-point Energies -2784.702430 Eh
Sum of electronic and thermal Energies -2784.673066 Eh
Sum of electronic and thermal Enthalpies -2784.672122 Eh
Sum of electronic and thermal Free Energies -2784.753890 Eh

Spin

S^2

S**2 before annihilation = 1.1943

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4649 0.4016 -0.0930 4.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.6210 -400.1427 -399.3940 2.5568 0.8805 -1.5411

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