GENERAL INFO

Title: 000170969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -928.596410502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3520 -2.3781 -2.1030 3.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7614 -131.1063 -129.6610 -6.8682 -11.5947 -0.9255

JOB |

Energies

Energy Value Units
SCF Done: -928.596392456 Eh
Zero-point correction 0.458531 Eh
Thermal correction to Energy 0.484237 Eh
Thermal correction to Enthalpy 0.485181 Eh
Thermal correction to Gibbs Free Energy 0.396965 Eh
Sum of electronic and zero-point Energies -928.137861 Eh
Sum of electronic and thermal Energies -928.112156 Eh
Sum of electronic and thermal Enthalpies -928.111211 Eh
Sum of electronic and thermal Free Energies -928.199427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4353 2.3886 -2.0754 3.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3476 -130.4988 -129.5317 -8.4237 11.6745 0.4183

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