GENERAL INFO

Title: 000278432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177010
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: -888.153693024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6338 -0.3287 2.4570 2.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3251 -112.3704 -124.5959 -9.4644 4.5379 0.6160

JOB |

Energies

Energy Value Units
SCF Done: -888.153795070 Eh
Zero-point correction 0.407424 Eh
Thermal correction to Energy 0.430838 Eh
Thermal correction to Enthalpy 0.431782 Eh
Thermal correction to Gibbs Free Energy 0.352754 Eh
Sum of electronic and zero-point Energies -887.746371 Eh
Sum of electronic and thermal Energies -887.722957 Eh
Sum of electronic and thermal Enthalpies -887.722013 Eh
Sum of electronic and thermal Free Energies -887.801041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6285 -0.1122 2.4767 2.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1160 -110.4910 -125.2368 -9.9924 5.0057 -0.4314

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