GENERAL INFO

Title: 000086127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 O 5
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: -964.463103602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9989 3.2593 0.0050 3.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7994 -123.1029 -127.1847 12.0241 -7.5336 2.9417

JOB |

Energies

Energy Value Units
SCF Done: -964.463067401 Eh
Zero-point correction 0.430213 Eh
Thermal correction to Energy 0.456476 Eh
Thermal correction to Enthalpy 0.457420 Eh
Thermal correction to Gibbs Free Energy 0.372626 Eh
Sum of electronic and zero-point Energies -964.032854 Eh
Sum of electronic and thermal Energies -964.006592 Eh
Sum of electronic and thermal Enthalpies -964.005648 Eh
Sum of electronic and thermal Free Energies -964.090441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0244 3.2504 0.0807 3.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8302 -123.4330 -126.8264 12.0915 -7.5096 2.9164

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