GENERAL INFO

Title: 000243719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147493
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: -888.165276987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0864 0.4527 -0.0479 0.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0910 -111.4686 -125.7610 -1.6938 -19.5119 -1.0396

JOB |

Energies

Energy Value Units
SCF Done: -888.165291470 Eh
Zero-point correction 0.408735 Eh
Thermal correction to Energy 0.433052 Eh
Thermal correction to Enthalpy 0.433996 Eh
Thermal correction to Gibbs Free Energy 0.347868 Eh
Sum of electronic and zero-point Energies -887.756557 Eh
Sum of electronic and thermal Energies -887.732239 Eh
Sum of electronic and thermal Enthalpies -887.731295 Eh
Sum of electronic and thermal Free Energies -887.817424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0846 0.4494 -0.0749 0.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8690 -111.7379 -125.7747 -2.9029 -19.3243 -2.0058

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