GENERAL INFO

Title: 000095451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -886.927973701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3152 -1.2877 2.3809 2.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3758 -111.5761 -125.6080 -8.5236 0.5528 3.7299

JOB |

Energies

Energy Value Units
SCF Done: -886.927949523 Eh
Zero-point correction 0.382965 Eh
Thermal correction to Energy 0.407111 Eh
Thermal correction to Enthalpy 0.408056 Eh
Thermal correction to Gibbs Free Energy 0.326731 Eh
Sum of electronic and zero-point Energies -886.544984 Eh
Sum of electronic and thermal Energies -886.520838 Eh
Sum of electronic and thermal Enthalpies -886.519894 Eh
Sum of electronic and thermal Free Energies -886.601219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2726 1.0304 2.5076 2.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2335 -112.4039 -126.1994 -7.4831 -2.0714 -2.3367

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