GENERAL INFO

Title: 000062914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -925.206769528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9870 -3.2188 2.0570 3.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7331 -135.4077 -114.7631 9.9134 -9.4807 -0.7401

JOB |

Energies

Energy Value Units
SCF Done: -925.206749740 Eh
Zero-point correction 0.408256 Eh
Thermal correction to Energy 0.431335 Eh
Thermal correction to Enthalpy 0.432279 Eh
Thermal correction to Gibbs Free Energy 0.353634 Eh
Sum of electronic and zero-point Energies -924.798493 Eh
Sum of electronic and thermal Energies -924.775415 Eh
Sum of electronic and thermal Enthalpies -924.774471 Eh
Sum of electronic and thermal Free Energies -924.853116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9707 -3.1772 2.1282 3.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6773 -135.2213 -114.6404 10.0950 -9.9024 -0.4390

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