GENERAL INFO

Title: 000023332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1034.58562323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9036 -0.8140 0.4417 4.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9354 -140.2021 -130.0050 -26.5794 -3.1662 9.0759

JOB |

Energies

Energy Value Units
SCF Done: -1034.58559856 Eh
Zero-point correction 0.336831 Eh
Thermal correction to Energy 0.357643 Eh
Thermal correction to Enthalpy 0.358588 Eh
Thermal correction to Gibbs Free Energy 0.288508 Eh
Sum of electronic and zero-point Energies -1034.248767 Eh
Sum of electronic and thermal Energies -1034.227955 Eh
Sum of electronic and thermal Enthalpies -1034.227011 Eh
Sum of electronic and thermal Free Energies -1034.297091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1421 4.4478 0.7280 4.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6648 -114.4328 -130.0420 8.1455 -2.9787 -8.0109

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