GENERAL INFO

Title: 000256363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O5
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: -925.204209041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3793 0.9062 0.0794 0.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7305 -109.1969 -126.7755 -2.1116 -0.8668 4.6262

JOB |

Energies

Energy Value Units
SCF Done: -925.204220811 Eh
Zero-point correction 0.405112 Eh
Thermal correction to Energy 0.428921 Eh
Thermal correction to Enthalpy 0.429865 Eh
Thermal correction to Gibbs Free Energy 0.350827 Eh
Sum of electronic and zero-point Energies -924.799109 Eh
Sum of electronic and thermal Energies -924.775300 Eh
Sum of electronic and thermal Enthalpies -924.774356 Eh
Sum of electronic and thermal Free Energies -924.853394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3846 -0.8985 -0.1279 0.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7126 -109.8897 -126.1761 2.0788 0.5315 5.6049

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