GENERAL INFO

Title: 000184686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -963.052059743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9118 2.0257 -2.1036 3.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9526 -123.1604 -130.6610 11.7661 -9.2595 0.3284

JOB |

Energies

Energy Value Units
SCF Done: -963.051964768 Eh
Zero-point correction 0.398603 Eh
Thermal correction to Energy 0.421456 Eh
Thermal correction to Enthalpy 0.422401 Eh
Thermal correction to Gibbs Free Energy 0.347233 Eh
Sum of electronic and zero-point Energies -962.653362 Eh
Sum of electronic and thermal Energies -962.630508 Eh
Sum of electronic and thermal Enthalpies -962.629564 Eh
Sum of electronic and thermal Free Energies -962.704732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6916 2.1730 -2.1441 3.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7936 -125.2624 -131.1110 11.3434 -8.9341 1.4697

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