GENERAL INFO

Title: 000256839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162265
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: -1073.65319555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7989 -1.6813 0.7249 3.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1842 -140.4584 -132.7487 6.2096 -5.4561 7.2933

JOB |

Energies

Energy Value Units
SCF Done: -1073.65318692 Eh
Zero-point correction 0.348424 Eh
Thermal correction to Energy 0.370865 Eh
Thermal correction to Enthalpy 0.371809 Eh
Thermal correction to Gibbs Free Energy 0.294732 Eh
Sum of electronic and zero-point Energies -1073.304763 Eh
Sum of electronic and thermal Energies -1073.282322 Eh
Sum of electronic and thermal Enthalpies -1073.281378 Eh
Sum of electronic and thermal Free Energies -1073.358455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7646 1.8473 0.3572 3.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1792 -142.5286 -130.7386 6.6585 5.0991 -6.2188

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