GENERAL INFO

Title: 000101031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -923.717369656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8018 -2.3447 -1.7741 3.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4094 -121.9795 -125.4662 5.9638 -2.0548 -6.7803

JOB |

Energies

Energy Value Units
SCF Done: -923.717354860 Eh
Zero-point correction 0.366361 Eh
Thermal correction to Energy 0.388891 Eh
Thermal correction to Enthalpy 0.389835 Eh
Thermal correction to Gibbs Free Energy 0.312463 Eh
Sum of electronic and zero-point Energies -923.350994 Eh
Sum of electronic and thermal Energies -923.328464 Eh
Sum of electronic and thermal Enthalpies -923.327519 Eh
Sum of electronic and thermal Free Energies -923.404892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0298 2.5318 1.3477 3.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4592 -123.2310 -122.5893 -7.8619 2.8061 -7.4958

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