GENERAL INFO

Title: 000088257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 O 3
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: -887.899879355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1252 2.9672 0.9406 3.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7702 -119.4032 -123.7021 -8.3511 7.8036 -15.3001

JOB |

Energies

Energy Value Units
SCF Done: -887.899823203 Eh
Zero-point correction 0.394129 Eh
Thermal correction to Energy 0.416494 Eh
Thermal correction to Enthalpy 0.417438 Eh
Thermal correction to Gibbs Free Energy 0.339754 Eh
Sum of electronic and zero-point Energies -887.505694 Eh
Sum of electronic and thermal Energies -887.483330 Eh
Sum of electronic and thermal Enthalpies -887.482385 Eh
Sum of electronic and thermal Free Energies -887.560069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1706 2.8808 -1.0932 3.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6197 -116.8109 -125.9395 8.0257 7.3650 15.5198

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