GENERAL INFO

Title: 000006545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -929.649891898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3620 -0.1209 0.0338 0.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1705 -114.0296 -126.2734 -3.5623 1.9150 -0.1332

JOB |

Energies

Energy Value Units
SCF Done: -929.649830052 Eh
Zero-point correction 0.472491 Eh
Thermal correction to Energy 0.499472 Eh
Thermal correction to Enthalpy 0.500417 Eh
Thermal correction to Gibbs Free Energy 0.416682 Eh
Sum of electronic and zero-point Energies -929.177340 Eh
Sum of electronic and thermal Energies -929.150358 Eh
Sum of electronic and thermal Enthalpies -929.149413 Eh
Sum of electronic and thermal Free Energies -929.233148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3700 0.0836 0.0494 0.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4588 -114.9758 -126.0385 -4.9051 -1.6557 -0.5186

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