GENERAL INFO

Title: 000183078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -997.779227725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5149 0.3242 -0.2848 0.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3804 -131.7951 -120.0867 12.2733 -7.6156 7.9086

JOB |

Energies

Energy Value Units
SCF Done: -997.778990094 Eh
Zero-point correction 0.354697 Eh
Thermal correction to Energy 0.375392 Eh
Thermal correction to Enthalpy 0.376336 Eh
Thermal correction to Gibbs Free Energy 0.305199 Eh
Sum of electronic and zero-point Energies -997.424293 Eh
Sum of electronic and thermal Energies -997.403598 Eh
Sum of electronic and thermal Enthalpies -997.402654 Eh
Sum of electronic and thermal Free Energies -997.473791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4610 0.4687 0.1328 0.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2288 -129.2141 -118.9664 14.8614 5.5466 -6.0163

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