GENERAL INFO

Title: 000269020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1074.61207864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3654 -6.2437 -1.5179 6.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4968 -155.6268 -141.2572 -19.1402 -1.2948 -1.7494

JOB |

Energies

Energy Value Units
SCF Done: -1074.61206322 Eh
Zero-point correction 0.359918 Eh
Thermal correction to Energy 0.381473 Eh
Thermal correction to Enthalpy 0.382417 Eh
Thermal correction to Gibbs Free Energy 0.305686 Eh
Sum of electronic and zero-point Energies -1074.252146 Eh
Sum of electronic and thermal Energies -1074.230591 Eh
Sum of electronic and thermal Enthalpies -1074.229647 Eh
Sum of electronic and thermal Free Energies -1074.306378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4921 6.1250 1.8472 6.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4789 -154.6793 -141.5212 20.0138 2.6584 -2.4392

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