GENERAL INFO

Title: 000108514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -848.888781426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8134 0.8689 0.3959 1.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0035 -106.3395 -120.8612 12.8652 0.2540 3.5550

JOB |

Energies

Energy Value Units
SCF Done: -848.888795985 Eh
Zero-point correction 0.379351 Eh
Thermal correction to Energy 0.402180 Eh
Thermal correction to Enthalpy 0.403124 Eh
Thermal correction to Gibbs Free Energy 0.322422 Eh
Sum of electronic and zero-point Energies -848.509445 Eh
Sum of electronic and thermal Energies -848.486616 Eh
Sum of electronic and thermal Enthalpies -848.485672 Eh
Sum of electronic and thermal Free Energies -848.566374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8149 -0.8531 0.4258 1.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2514 -106.2490 -120.6583 12.9743 -0.2482 -3.8177

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