GENERAL INFO

Title: 000223299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131919
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: -848.904456435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4420 -0.5277 -2.1640 2.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6723 -102.7613 -115.2534 11.9581 2.3653 -2.6200

JOB |

Energies

Energy Value Units
SCF Done: -848.904362625 Eh
Zero-point correction 0.379103 Eh
Thermal correction to Energy 0.402179 Eh
Thermal correction to Enthalpy 0.403123 Eh
Thermal correction to Gibbs Free Energy 0.324022 Eh
Sum of electronic and zero-point Energies -848.525260 Eh
Sum of electronic and thermal Energies -848.502183 Eh
Sum of electronic and thermal Enthalpies -848.501239 Eh
Sum of electronic and thermal Free Energies -848.580341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5727 -0.4426 2.1523 2.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2532 -97.4046 -115.8199 -11.2768 3.0527 2.3147

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