GENERAL INFO

Title: 000282080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191563
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: -1073.62587456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0005 0.0000 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3830 -135.0818 -139.5110 -5.9618 -2.5845 4.3675

JOB |

Energies

Energy Value Units
SCF Done: -1073.62589352 Eh
Zero-point correction 0.350411 Eh
Thermal correction to Energy 0.373239 Eh
Thermal correction to Enthalpy 0.374184 Eh
Thermal correction to Gibbs Free Energy 0.294163 Eh
Sum of electronic and zero-point Energies -1073.275483 Eh
Sum of electronic and thermal Energies -1073.252654 Eh
Sum of electronic and thermal Enthalpies -1073.251710 Eh
Sum of electronic and thermal Free Energies -1073.331730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0005 0.0001 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3106 -136.2062 -138.4574 -5.5046 3.2635 -4.7335

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