GENERAL INFO

Title: 000215148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O4
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: -848.838953871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 0.9609 0.0049 0.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1021 -109.4650 -114.7566 -0.0926 15.6828 0.0493

JOB |

Energies

Energy Value Units
SCF Done: -848.838945796 Eh
Zero-point correction 0.384129 Eh
Thermal correction to Energy 0.404596 Eh
Thermal correction to Enthalpy 0.405540 Eh
Thermal correction to Gibbs Free Energy 0.330117 Eh
Sum of electronic and zero-point Energies -848.454817 Eh
Sum of electronic and thermal Energies -848.434350 Eh
Sum of electronic and thermal Enthalpies -848.433406 Eh
Sum of electronic and thermal Free Energies -848.508829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 0.0276 0.9606 0.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9690 -114.8848 -109.5232 -15.5100 0.4618 0.1743

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