GENERAL INFO

Title: /geo_opt 3a_prep_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311891
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C30H20
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1154.97737687 Eh

Spin

S^2

S**2 before annihilation = 2.0208

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8335 0.6889 0.0458 1.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7617 -155.5688 -177.4729 -0.6682 3.5434 -3.5132

JOB |

Energies

Energy Value Units
SCF Done: -1154.97737687 Eh
Zero-point correction 0.401047 Eh
Thermal correction to Energy 0.423503 Eh
Thermal correction to Enthalpy 0.424447 Eh
Thermal correction to Gibbs Free Energy 0.347295 Eh
Sum of electronic and zero-point Energies -1154.576330 Eh
Sum of electronic and thermal Energies -1154.553874 Eh
Sum of electronic and thermal Enthalpies -1154.552930 Eh
Sum of electronic and thermal Free Energies -1154.630082 Eh

Spin

S^2

S**2 before annihilation = 2.0208

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8335 0.6889 0.0458 1.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7617 -155.5689 -177.4729 -0.6682 3.5434 -3.5132

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