GENERAL INFO

Title: 000273924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O4
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: -1073.66553182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1311 1.2149 2.8413 3.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2578 -131.4928 -140.4137 5.1861 -10.4420 -0.8909

JOB |

Energies

Energy Value Units
SCF Done: -1073.66560650 Eh
Zero-point correction 0.351029 Eh
Thermal correction to Energy 0.372301 Eh
Thermal correction to Enthalpy 0.373246 Eh
Thermal correction to Gibbs Free Energy 0.299507 Eh
Sum of electronic and zero-point Energies -1073.314577 Eh
Sum of electronic and thermal Energies -1073.293305 Eh
Sum of electronic and thermal Enthalpies -1073.292361 Eh
Sum of electronic and thermal Free Energies -1073.366099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9100 0.6562 2.8829 3.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8172 -125.8511 -142.4831 3.1088 -7.8046 -4.4248

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