GENERAL INFO

Title: 000101146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81059
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: -1073.60604504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2363 0.6644 -3.3866 3.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8861 -141.9150 -146.5229 9.1686 -4.2961 3.6629

JOB |

Energies

Energy Value Units
SCF Done: -1073.60611439 Eh
Zero-point correction 0.348009 Eh
Thermal correction to Energy 0.370810 Eh
Thermal correction to Enthalpy 0.371754 Eh
Thermal correction to Gibbs Free Energy 0.292194 Eh
Sum of electronic and zero-point Energies -1073.258106 Eh
Sum of electronic and thermal Energies -1073.235305 Eh
Sum of electronic and thermal Enthalpies -1073.234360 Eh
Sum of electronic and thermal Free Energies -1073.313920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0200 -3.4566 0.1390 3.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1412 -142.8494 -140.4037 6.4945 -8.7813 1.8912

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