GENERAL INFO

Title: 000272802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170980
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: -886.953842432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0325 -0.0245 3.0063 3.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8438 -110.5014 -123.2398 1.2845 5.3591 5.1939

JOB |

Energies

Energy Value Units
SCF Done: -886.953914920 Eh
Zero-point correction 0.387671 Eh
Thermal correction to Energy 0.409902 Eh
Thermal correction to Enthalpy 0.410846 Eh
Thermal correction to Gibbs Free Energy 0.335265 Eh
Sum of electronic and zero-point Energies -886.566244 Eh
Sum of electronic and thermal Energies -886.544013 Eh
Sum of electronic and thermal Enthalpies -886.543069 Eh
Sum of electronic and thermal Free Energies -886.618650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1200 0.3152 2.9585 3.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8958 -109.9202 -123.8246 1.0974 6.1128 3.8175

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