GENERAL INFO

Title: 000251612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192641
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: -1149.96428671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8769 -0.7219 -0.4083 2.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6592 -144.5250 -144.3395 2.9444 -9.9838 1.4508

JOB |

Energies

Energy Value Units
SCF Done: -1149.96426156 Eh
Zero-point correction 0.376623 Eh
Thermal correction to Energy 0.400923 Eh
Thermal correction to Enthalpy 0.401867 Eh
Thermal correction to Gibbs Free Energy 0.318940 Eh
Sum of electronic and zero-point Energies -1149.587638 Eh
Sum of electronic and thermal Energies -1149.563339 Eh
Sum of electronic and thermal Enthalpies -1149.562394 Eh
Sum of electronic and thermal Free Energies -1149.645322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9458 -0.5509 -0.3472 2.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6463 -143.1909 -144.1583 5.3216 -11.3136 -0.1613

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