GENERAL INFO

Title: /TD-DFT_and_CREST conf21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479882
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C22H20O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -925.790497758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6584 -0.2732 2.1599 3.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5038 -131.0462 -133.3057 -0.9163 3.9647 -1.5408

JOB |

Energies

Energy Value Units
SCF Done: -925.790497758 Eh
Zero-point correction 0.353840 Eh
Thermal correction to Energy 0.373704 Eh
Thermal correction to Enthalpy 0.374648 Eh
Thermal correction to Gibbs Free Energy 0.302089 Eh
Sum of electronic and zero-point Energies -925.436657 Eh
Sum of electronic and thermal Energies -925.416794 Eh
Sum of electronic and thermal Enthalpies -925.415850 Eh
Sum of electronic and thermal Free Energies -925.488409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6584 -0.2732 2.1599 3.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5037 -131.0462 -133.3057 -0.9163 3.9647 -1.5407

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