GENERAL INFO

Title: 000222031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26O3
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: -849.851444650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8200 1.1202 -1.3210 6.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1850 -126.2330 -114.1834 3.9550 -6.8214 0.1904

JOB |

Energies

Energy Value Units
SCF Done: -849.851444279 Eh
Zero-point correction 0.386960 Eh
Thermal correction to Energy 0.409434 Eh
Thermal correction to Enthalpy 0.410378 Eh
Thermal correction to Gibbs Free Energy 0.329891 Eh
Sum of electronic and zero-point Energies -849.464484 Eh
Sum of electronic and thermal Energies -849.442010 Eh
Sum of electronic and thermal Enthalpies -849.441066 Eh
Sum of electronic and thermal Free Energies -849.521553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8249 1.1262 1.2940 6.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7769 -126.1943 -114.1543 -4.0237 -6.7942 -0.0355

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