GENERAL INFO

Title: 000147536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1032.18045177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1528 -1.5433 4.1743 4.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5823 -118.5867 -132.3651 4.0561 -0.1865 5.6492

JOB |

Energies

Energy Value Units
SCF Done: -1032.18040822 Eh
Zero-point correction 0.289531 Eh
Thermal correction to Energy 0.309984 Eh
Thermal correction to Enthalpy 0.310928 Eh
Thermal correction to Gibbs Free Energy 0.239140 Eh
Sum of electronic and zero-point Energies -1031.890877 Eh
Sum of electronic and thermal Energies -1031.870424 Eh
Sum of electronic and thermal Enthalpies -1031.869480 Eh
Sum of electronic and thermal Free Energies -1031.941269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1715 -2.3512 3.7688 4.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6507 -121.1721 -129.4875 2.8559 4.6723 8.0769

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