GENERAL INFO

Title: 000249503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153282
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: -888.165521260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0362 2.2427 0.0035 2.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2473 -110.5520 -117.4374 0.0058 1.7245 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -888.165524177 Eh
Zero-point correction 0.408916 Eh
Thermal correction to Energy 0.432248 Eh
Thermal correction to Enthalpy 0.433193 Eh
Thermal correction to Gibbs Free Energy 0.354422 Eh
Sum of electronic and zero-point Energies -887.756609 Eh
Sum of electronic and thermal Energies -887.733276 Eh
Sum of electronic and thermal Enthalpies -887.732332 Eh
Sum of electronic and thermal Free Energies -887.811102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0068 2.2430 0.0016 2.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2232 -110.0375 -117.4617 0.0030 1.6799 -0.0082

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