GENERAL INFO

Title: 000278430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26O4
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: -886.932999014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4535 -1.0009 1.4904 1.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7165 -116.1738 -120.6537 5.9327 -3.4315 2.4722

JOB |

Energies

Energy Value Units
SCF Done: -886.932959434 Eh
Zero-point correction 0.383188 Eh
Thermal correction to Energy 0.407008 Eh
Thermal correction to Enthalpy 0.407952 Eh
Thermal correction to Gibbs Free Energy 0.328191 Eh
Sum of electronic and zero-point Energies -886.549772 Eh
Sum of electronic and thermal Energies -886.525952 Eh
Sum of electronic and thermal Enthalpies -886.525007 Eh
Sum of electronic and thermal Free Energies -886.604768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5936 1.1174 1.3521 1.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0292 -111.7611 -120.2745 -10.5822 -0.1176 -4.5540

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