GENERAL INFO

Title: 000278963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O4
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: -885.713183675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7060 1.5374 -1.5413 2.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6058 -111.9416 -112.9740 4.5870 -5.5940 0.8396

JOB |

Energies

Energy Value Units
SCF Done: -885.713122416 Eh
Zero-point correction 0.359646 Eh
Thermal correction to Energy 0.383371 Eh
Thermal correction to Enthalpy 0.384315 Eh
Thermal correction to Gibbs Free Energy 0.303335 Eh
Sum of electronic and zero-point Energies -885.353476 Eh
Sum of electronic and thermal Energies -885.329752 Eh
Sum of electronic and thermal Enthalpies -885.328807 Eh
Sum of electronic and thermal Free Energies -885.409787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4006 -0.9165 -2.2020 2.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2272 -101.9579 -115.5400 -0.6319 -2.6676 -3.3116

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