GENERAL INFO

Title: 000177257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 O 5
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: -1148.75586452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2477 0.8139 -2.0422 2.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7231 -135.6833 -146.4076 -26.2132 -5.4549 2.1700

JOB |

Energies

Energy Value Units
SCF Done: -1148.75586011 Eh
Zero-point correction 0.351061 Eh
Thermal correction to Energy 0.375592 Eh
Thermal correction to Enthalpy 0.376536 Eh
Thermal correction to Gibbs Free Energy 0.296373 Eh
Sum of electronic and zero-point Energies -1148.404799 Eh
Sum of electronic and thermal Energies -1148.380268 Eh
Sum of electronic and thermal Enthalpies -1148.379324 Eh
Sum of electronic and thermal Free Energies -1148.459487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2364 -0.7598 2.0647 2.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1016 -135.4192 -146.8906 26.2534 4.4091 2.3378

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