GENERAL INFO

Title: 000074297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 O 4
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: -889.323779308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1555 1.3601 -1.7695 2.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9982 -109.4916 -124.4948 -9.0293 6.7612 4.2861

JOB |

Energies

Energy Value Units
SCF Done: -889.323631006 Eh
Zero-point correction 0.428671 Eh
Thermal correction to Energy 0.452507 Eh
Thermal correction to Enthalpy 0.453452 Eh
Thermal correction to Gibbs Free Energy 0.369230 Eh
Sum of electronic and zero-point Energies -888.894960 Eh
Sum of electronic and thermal Energies -888.871124 Eh
Sum of electronic and thermal Enthalpies -888.870179 Eh
Sum of electronic and thermal Free Energies -888.954401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1662 -1.0328 -1.9721 2.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7844 -108.6363 -125.5999 -7.7031 -8.1791 -1.6632

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