GENERAL INFO

Title: 000090621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 O 4
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: -1073.63517923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1766 -0.3041 0.1590 0.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3212 -112.1650 -146.1116 1.0232 13.3687 -2.9103

JOB |

Energies

Energy Value Units
SCF Done: -1073.63516165 Eh
Zero-point correction 0.347883 Eh
Thermal correction to Energy 0.370680 Eh
Thermal correction to Enthalpy 0.371624 Eh
Thermal correction to Gibbs Free Energy 0.293492 Eh
Sum of electronic and zero-point Energies -1073.287278 Eh
Sum of electronic and thermal Energies -1073.264482 Eh
Sum of electronic and thermal Enthalpies -1073.263537 Eh
Sum of electronic and thermal Free Energies -1073.341670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3175 0.1802 -0.1265 0.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9964 -120.7482 -147.9480 0.2482 0.7376 -11.7675

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