GENERAL INFO

Title: 000290980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182247
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: -1073.64984652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0395 -0.0006 0.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7889 -145.3802 -133.1368 0.2123 5.7376 -0.2563

JOB |

Energies

Energy Value Units
SCF Done: -1073.64984708 Eh
Zero-point correction 0.344945 Eh
Thermal correction to Energy 0.369752 Eh
Thermal correction to Enthalpy 0.370696 Eh
Thermal correction to Gibbs Free Energy 0.285862 Eh
Sum of electronic and zero-point Energies -1073.304902 Eh
Sum of electronic and thermal Energies -1073.280095 Eh
Sum of electronic and thermal Enthalpies -1073.279151 Eh
Sum of electronic and thermal Free Energies -1073.363985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0002 0.0395 0.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8279 -133.0907 -145.3873 5.8729 -0.0774 0.0285

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