GENERAL INFO

Title: /TD-DFT_and_CREST conf11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479880
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: -925.791628913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3444 -0.1673 3.1868 3.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6796 -127.1506 -134.5191 -6.0627 7.7874 -6.0319

JOB |

Energies

Energy Value Units
SCF Done: -925.791628913 Eh
Zero-point correction 0.354534 Eh
Thermal correction to Energy 0.374208 Eh
Thermal correction to Enthalpy 0.375152 Eh
Thermal correction to Gibbs Free Energy 0.302924 Eh
Sum of electronic and zero-point Energies -925.437094 Eh
Sum of electronic and thermal Energies -925.417421 Eh
Sum of electronic and thermal Enthalpies -925.416477 Eh
Sum of electronic and thermal Free Energies -925.488705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3444 -0.1673 3.1868 3.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6796 -127.1502 -134.5190 -6.0627 7.7875 -6.0318

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