GENERAL INFO

Title: 000124638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90675
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: -961.801279552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7074 0.5648 3.8676 3.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8382 -113.3613 -132.1223 3.3114 3.6447 0.2460

JOB |

Energies

Energy Value Units
SCF Done: -961.801303007 Eh
Zero-point correction 0.377219 Eh
Thermal correction to Energy 0.398020 Eh
Thermal correction to Enthalpy 0.398964 Eh
Thermal correction to Gibbs Free Energy 0.329426 Eh
Sum of electronic and zero-point Energies -961.424084 Eh
Sum of electronic and thermal Energies -961.403283 Eh
Sum of electronic and thermal Enthalpies -961.402339 Eh
Sum of electronic and thermal Free Energies -961.471877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7432 0.4457 3.8761 3.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0399 -113.2452 -132.2698 2.9354 3.7878 0.8005

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