GENERAL INFO

Title: 000107486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85003
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: -848.804641588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0138 1.3516 -0.0001 1.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3364 -109.7967 -107.2684 0.0539 -17.5570 -0.1371

JOB |

Energies

Energy Value Units
SCF Done: -848.804642349 Eh
Zero-point correction 0.376337 Eh
Thermal correction to Energy 0.399972 Eh
Thermal correction to Enthalpy 0.400916 Eh
Thermal correction to Gibbs Free Energy 0.319141 Eh
Sum of electronic and zero-point Energies -848.428305 Eh
Sum of electronic and thermal Energies -848.404671 Eh
Sum of electronic and thermal Enthalpies -848.403727 Eh
Sum of electronic and thermal Free Energies -848.485502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 1.3517 -0.0002 1.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2418 -109.7812 -107.3627 0.0060 -17.5414 -0.0018

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