GENERAL INFO

Title: 000114488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -924.977989250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0523 1.4544 0.1803 2.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3784 -113.7641 -124.4314 2.5665 10.4641 -0.8927

JOB |

Energies

Energy Value Units
SCF Done: -924.977935471 Eh
Zero-point correction 0.388112 Eh
Thermal correction to Energy 0.412493 Eh
Thermal correction to Enthalpy 0.413437 Eh
Thermal correction to Gibbs Free Energy 0.331795 Eh
Sum of electronic and zero-point Energies -924.589823 Eh
Sum of electronic and thermal Energies -924.565442 Eh
Sum of electronic and thermal Enthalpies -924.564498 Eh
Sum of electronic and thermal Free Energies -924.646141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4054 -0.6972 0.2972 2.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4769 -112.8591 -125.6805 0.5651 -9.8910 -2.2901

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