GENERAL INFO

Title: 000089545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -854.603156203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6056 2.9037 -0.8964 3.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3065 -103.0445 -121.1993 -2.5119 7.5171 1.0658

JOB |

Energies

Energy Value Units
SCF Done: -854.603152388 Eh
Zero-point correction 0.475033 Eh
Thermal correction to Energy 0.501092 Eh
Thermal correction to Enthalpy 0.502036 Eh
Thermal correction to Gibbs Free Energy 0.413731 Eh
Sum of electronic and zero-point Energies -854.128120 Eh
Sum of electronic and thermal Energies -854.102060 Eh
Sum of electronic and thermal Enthalpies -854.101116 Eh
Sum of electronic and thermal Free Energies -854.189421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5819 -2.9033 -0.9130 3.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5478 -102.9063 -120.9736 -2.3924 -7.3619 -0.9118

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