GENERAL INFO

Title: 000116706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 O 4
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: -850.019298725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6387 1.7424 -1.0599 2.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8129 -112.8734 -117.4408 5.5029 -5.5059 0.4648

JOB |

Energies

Energy Value Units
SCF Done: -850.019275567 Eh
Zero-point correction 0.399563 Eh
Thermal correction to Energy 0.422449 Eh
Thermal correction to Enthalpy 0.423393 Eh
Thermal correction to Gibbs Free Energy 0.345401 Eh
Sum of electronic and zero-point Energies -849.619712 Eh
Sum of electronic and thermal Energies -849.596826 Eh
Sum of electronic and thermal Enthalpies -849.595882 Eh
Sum of electronic and thermal Free Energies -849.673874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6368 2.0200 -0.2825 2.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8226 -114.0411 -116.4099 7.2963 -2.7996 2.0501

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