GENERAL INFO

Title: 000005423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -849.804405012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2922 -1.1888 -1.9757 2.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0342 -109.8069 -117.5568 -10.3175 -4.9561 -4.2775

JOB |

Energies

Energy Value Units
SCF Done: -849.804408852 Eh
Zero-point correction 0.384440 Eh
Thermal correction to Energy 0.407750 Eh
Thermal correction to Enthalpy 0.408694 Eh
Thermal correction to Gibbs Free Energy 0.328217 Eh
Sum of electronic and zero-point Energies -849.419969 Eh
Sum of electronic and thermal Energies -849.396659 Eh
Sum of electronic and thermal Enthalpies -849.395715 Eh
Sum of electronic and thermal Free Energies -849.476192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2924 -1.1804 -1.9805 2.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3478 -109.9367 -117.5373 -10.5061 -5.1024 -4.5129

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