GENERAL INFO

Title: 000111478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -926.342544231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5131 -2.6735 2.3390 6.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0212 -128.3598 -113.2115 -5.4163 3.2655 12.2043

JOB |

Energies

Energy Value Units
SCF Done: -926.342538596 Eh
Zero-point correction 0.427001 Eh
Thermal correction to Energy 0.452109 Eh
Thermal correction to Enthalpy 0.453053 Eh
Thermal correction to Gibbs Free Energy 0.370313 Eh
Sum of electronic and zero-point Energies -925.915537 Eh
Sum of electronic and thermal Energies -925.890429 Eh
Sum of electronic and thermal Enthalpies -925.889485 Eh
Sum of electronic and thermal Free Energies -925.972226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7682 -3.9977 3.5821 6.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1910 -122.5455 -118.2905 5.9083 -3.9268 13.9209

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