GENERAL INFO

Title: 000190059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116681
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: -997.772652048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0002 0.4363 -3.0498 3.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1576 -118.3661 -128.4089 17.3151 -11.4736 5.6109

JOB |

Energies

Energy Value Units
SCF Done: -997.772703207 Eh
Zero-point correction 0.352224 Eh
Thermal correction to Energy 0.374930 Eh
Thermal correction to Enthalpy 0.375874 Eh
Thermal correction to Gibbs Free Energy 0.297360 Eh
Sum of electronic and zero-point Energies -997.420480 Eh
Sum of electronic and thermal Energies -997.397773 Eh
Sum of electronic and thermal Enthalpies -997.396829 Eh
Sum of electronic and thermal Free Energies -997.475344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9528 0.4422 -3.0795 3.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9954 -118.5986 -130.5390 14.6049 15.7500 -3.8302

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