GENERAL INFO

Title: 000249839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O5
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: -1035.82817459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4385 -0.8140 -1.2344 2.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8952 -128.0695 -121.4759 -0.4869 2.2687 0.1071

JOB |

Energies

Energy Value Units
SCF Done: -1035.82810763 Eh
Zero-point correction 0.356569 Eh
Thermal correction to Energy 0.380567 Eh
Thermal correction to Enthalpy 0.381511 Eh
Thermal correction to Gibbs Free Energy 0.299019 Eh
Sum of electronic and zero-point Energies -1035.471538 Eh
Sum of electronic and thermal Energies -1035.447541 Eh
Sum of electronic and thermal Enthalpies -1035.446597 Eh
Sum of electronic and thermal Free Energies -1035.529089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2053 1.6360 -0.3557 2.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8494 -125.0274 -124.4111 0.0379 -2.6533 -2.9271

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