GENERAL INFO

Title: 000273148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170773
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: -1073.63862986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0013 2.1572 2.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5499 -132.5720 -139.1339 -13.3418 0.0026 0.0170

JOB |

Energies

Energy Value Units
SCF Done: -1073.63858061 Eh
Zero-point correction 0.344859 Eh
Thermal correction to Energy 0.369210 Eh
Thermal correction to Enthalpy 0.370155 Eh
Thermal correction to Gibbs Free Energy 0.289562 Eh
Sum of electronic and zero-point Energies -1073.293722 Eh
Sum of electronic and thermal Energies -1073.269370 Eh
Sum of electronic and thermal Enthalpies -1073.268426 Eh
Sum of electronic and thermal Free Energies -1073.349019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 -2.1575 0.0004 2.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8944 -138.4322 -130.2282 -0.0010 -13.2249 0.0020

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