GENERAL INFO

Title: 000081377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -888.176106071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0122 -2.7959 1.4615 3.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9225 -125.3054 -116.7229 0.6879 1.4280 5.6567

JOB |

Energies

Energy Value Units
SCF Done: -888.176085571 Eh
Zero-point correction 0.406710 Eh
Thermal correction to Energy 0.431264 Eh
Thermal correction to Enthalpy 0.432209 Eh
Thermal correction to Gibbs Free Energy 0.346672 Eh
Sum of electronic and zero-point Energies -887.769376 Eh
Sum of electronic and thermal Energies -887.744821 Eh
Sum of electronic and thermal Enthalpies -887.743877 Eh
Sum of electronic and thermal Free Energies -887.829414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0128 -2.7129 1.6107 3.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9290 -124.6519 -117.4018 0.8007 1.4515 6.1273

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