GENERAL INFO

Title: 000124052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91018
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: -1073.62691432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3900 1.7080 -2.4653 4.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1759 -137.4294 -134.6454 2.8852 -15.4791 -3.0196

JOB |

Energies

Energy Value Units
SCF Done: -1073.62683887 Eh
Zero-point correction 0.350316 Eh
Thermal correction to Energy 0.371910 Eh
Thermal correction to Enthalpy 0.372855 Eh
Thermal correction to Gibbs Free Energy 0.299609 Eh
Sum of electronic and zero-point Energies -1073.276523 Eh
Sum of electronic and thermal Energies -1073.254928 Eh
Sum of electronic and thermal Enthalpies -1073.253984 Eh
Sum of electronic and thermal Free Energies -1073.327230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4688 -2.1416 1.9660 4.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9493 -136.2615 -136.6037 -5.9309 14.2082 -3.0409

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