GENERAL INFO

Title: 000090533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65267
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: -961.885515111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0102 2.2076 1.8124 3.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0701 -119.4886 -128.3037 14.3706 13.0762 -3.7902

JOB |

Energies

Energy Value Units
SCF Done: -961.885496875 Eh
Zero-point correction 0.376205 Eh
Thermal correction to Energy 0.399282 Eh
Thermal correction to Enthalpy 0.400227 Eh
Thermal correction to Gibbs Free Energy 0.319050 Eh
Sum of electronic and zero-point Energies -961.509292 Eh
Sum of electronic and thermal Energies -961.486214 Eh
Sum of electronic and thermal Enthalpies -961.485270 Eh
Sum of electronic and thermal Free Energies -961.566447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0515 -2.1727 -1.8309 3.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1798 -118.6409 -128.5176 -14.7818 -13.7425 -3.4616

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