GENERAL INFO

Title: 000155976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95728
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: -1073.60182792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9877 -0.5096 -0.7891 1.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6256 -135.1426 -132.4798 -5.5461 -7.3290 8.5942

JOB |

Energies

Energy Value Units
SCF Done: -1073.60181993 Eh
Zero-point correction 0.347470 Eh
Thermal correction to Energy 0.370717 Eh
Thermal correction to Enthalpy 0.371661 Eh
Thermal correction to Gibbs Free Energy 0.293329 Eh
Sum of electronic and zero-point Energies -1073.254350 Eh
Sum of electronic and thermal Energies -1073.231103 Eh
Sum of electronic and thermal Enthalpies -1073.230159 Eh
Sum of electronic and thermal Free Energies -1073.308491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8209 -0.8388 0.6929 1.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8237 -135.6578 -134.4551 5.2177 -8.4307 -6.9778

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