GENERAL INFO

Title: 000106234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86458
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: -850.076326752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3636 1.8143 3.4489 4.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5145 -112.2545 -117.1399 2.5973 6.9446 4.8429

JOB |

Energies

Energy Value Units
SCF Done: -850.076314529 Eh
Zero-point correction 0.401658 Eh
Thermal correction to Energy 0.425401 Eh
Thermal correction to Enthalpy 0.426345 Eh
Thermal correction to Gibbs Free Energy 0.344348 Eh
Sum of electronic and zero-point Energies -849.674656 Eh
Sum of electronic and thermal Energies -849.650914 Eh
Sum of electronic and thermal Enthalpies -849.649970 Eh
Sum of electronic and thermal Free Energies -849.731967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3449 1.7716 -3.4783 4.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5502 -112.3171 -117.0024 -2.6221 7.0381 -4.9974

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