GENERAL INFO

Title: /TD-DFT_and_CREST conf7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479876
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: -925.792439913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 0.3545 -3.0755 3.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6285 -118.0818 -140.9241 -0.2747 5.6691 2.6136

JOB |

Energies

Energy Value Units
SCF Done: -925.792439913 Eh
Zero-point correction 0.354459 Eh
Thermal correction to Energy 0.374145 Eh
Thermal correction to Enthalpy 0.375089 Eh
Thermal correction to Gibbs Free Energy 0.303321 Eh
Sum of electronic and zero-point Energies -925.437981 Eh
Sum of electronic and thermal Energies -925.418295 Eh
Sum of electronic and thermal Enthalpies -925.417351 Eh
Sum of electronic and thermal Free Energies -925.489119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 0.3545 -3.0755 3.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6286 -118.0818 -140.9242 -0.2747 5.6692 2.6136

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