GENERAL INFO

Title: 000121712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 4
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: -922.645233745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6082 -0.4960 -2.5760 3.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3251 -101.3198 -127.4296 1.4088 4.2638 0.5919

JOB |

Energies

Energy Value Units
SCF Done: -922.645311786 Eh
Zero-point correction 0.344933 Eh
Thermal correction to Energy 0.367056 Eh
Thermal correction to Enthalpy 0.368000 Eh
Thermal correction to Gibbs Free Energy 0.294269 Eh
Sum of electronic and zero-point Energies -922.300379 Eh
Sum of electronic and thermal Energies -922.278256 Eh
Sum of electronic and thermal Enthalpies -922.277312 Eh
Sum of electronic and thermal Free Energies -922.351043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8706 -0.4330 -2.2928 3.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2186 -101.2196 -126.4452 1.3124 5.5806 -1.2027

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