GENERAL INFO

Title: 000299190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O5
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: -1149.99783294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3074 -2.2551 -1.0581 2.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6127 -147.1446 -144.8158 -7.4406 7.8855 -0.1628

JOB |

Energies

Energy Value Units
SCF Done: -1149.99776909 Eh
Zero-point correction 0.371629 Eh
Thermal correction to Energy 0.397486 Eh
Thermal correction to Enthalpy 0.398430 Eh
Thermal correction to Gibbs Free Energy 0.312153 Eh
Sum of electronic and zero-point Energies -1149.626140 Eh
Sum of electronic and thermal Energies -1149.600284 Eh
Sum of electronic and thermal Enthalpies -1149.599339 Eh
Sum of electronic and thermal Free Energies -1149.685616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1888 -0.0463 2.5023 2.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0374 -145.0530 -145.8088 10.2735 5.4861 -0.4872

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