GENERAL INFO

Title: 000020074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -961.880000919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3275 -2.0111 0.1609 2.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9009 -115.1801 -138.1070 -1.3077 12.0710 4.9125

JOB |

Energies

Energy Value Units
SCF Done: -961.879914890 Eh
Zero-point correction 0.376575 Eh
Thermal correction to Energy 0.397876 Eh
Thermal correction to Enthalpy 0.398820 Eh
Thermal correction to Gibbs Free Energy 0.322210 Eh
Sum of electronic and zero-point Energies -961.503340 Eh
Sum of electronic and thermal Energies -961.482039 Eh
Sum of electronic and thermal Enthalpies -961.481095 Eh
Sum of electronic and thermal Free Energies -961.557705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2849 0.7765 -0.1044 2.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3335 -121.1351 -135.6529 4.6236 -6.0868 12.9449

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