GENERAL INFO

Title: /TD-DFT_and_CREST conf5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479874
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: -925.790403567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2139 2.6664 0.1095 3.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6192 -141.6912 -123.2099 0.5140 3.9332 -2.2950

JOB |

Energies

Energy Value Units
SCF Done: -925.790403567 Eh
Zero-point correction 0.353867 Eh
Thermal correction to Energy 0.373621 Eh
Thermal correction to Enthalpy 0.374565 Eh
Thermal correction to Gibbs Free Energy 0.303223 Eh
Sum of electronic and zero-point Energies -925.436536 Eh
Sum of electronic and thermal Energies -925.416783 Eh
Sum of electronic and thermal Enthalpies -925.415839 Eh
Sum of electronic and thermal Free Energies -925.487181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2139 2.6664 0.1095 3.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6193 -141.6913 -123.2099 0.5140 3.9332 -2.2950

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