GENERAL INFO

Title: I1_66_SOS
Browse item: https://iochem.udg.edu:8443/browse/handle/100/847
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: -2785.23889656 Eh

Spin

S^2

S**2 before annihilation = 1.0625

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4649 0.4527 0.2682 1.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-397.1525 -395.6020 -396.6243 -0.6348 0.4959 -1.4242

JOB |

Energies

Energy Value Units
SCF Done: -2785.23889656 Eh
Zero-point correction 0.515910 Eh
Thermal correction to Energy 0.546494 Eh
Thermal correction to Enthalpy 0.547439 Eh
Thermal correction to Gibbs Free Energy 0.458590 Eh
Sum of electronic and zero-point Energies -2784.722987 Eh
Sum of electronic and thermal Energies -2784.692402 Eh
Sum of electronic and thermal Enthalpies -2784.691458 Eh
Sum of electronic and thermal Free Energies -2784.780307 Eh

Spin

S^2

S**2 before annihilation = 1.0625

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4649 0.4528 0.2682 1.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-397.1525 -395.6020 -396.6243 -0.6347 0.4959 -1.4241

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