GENERAL INFO

Title: 000211036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O4
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: -888.175858045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 2.2465 -2.5454 3.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3875 -114.2653 -123.4311 0.2319 0.1198 11.9250

JOB |

Energies

Energy Value Units
SCF Done: -888.175829220 Eh
Zero-point correction 0.406430 Eh
Thermal correction to Energy 0.430577 Eh
Thermal correction to Enthalpy 0.431521 Eh
Thermal correction to Gibbs Free Energy 0.348075 Eh
Sum of electronic and zero-point Energies -887.769400 Eh
Sum of electronic and thermal Energies -887.745252 Eh
Sum of electronic and thermal Enthalpies -887.744308 Eh
Sum of electronic and thermal Free Energies -887.827754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -1.9786 -2.7594 3.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3892 -112.0425 -125.8118 0.1323 -0.0967 -10.8469

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