GENERAL INFO

Title: 000093717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -964.237703304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 3.5719 0.0098 3.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5608 -133.0544 -127.6244 0.0144 -5.3291 -0.0099

JOB |

Energies

Energy Value Units
SCF Done: -964.237734186 Eh
Zero-point correction 0.430288 Eh
Thermal correction to Energy 0.448904 Eh
Thermal correction to Enthalpy 0.449848 Eh
Thermal correction to Gibbs Free Energy 0.385355 Eh
Sum of electronic and zero-point Energies -963.807446 Eh
Sum of electronic and thermal Energies -963.788830 Eh
Sum of electronic and thermal Enthalpies -963.787886 Eh
Sum of electronic and thermal Free Energies -963.852379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 3.5719 -0.0117 3.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5947 -133.0758 -127.5898 -0.0177 -5.3870 0.0132

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