GENERAL INFO

Title: 000283908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28O4
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: -926.199887076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7072 -0.7744 3.1111 3.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3598 -118.4429 -128.2893 -1.2150 -2.0756 -1.8317

JOB |

Energies

Energy Value Units
SCF Done: -926.199867628 Eh
Zero-point correction 0.413035 Eh
Thermal correction to Energy 0.434858 Eh
Thermal correction to Enthalpy 0.435803 Eh
Thermal correction to Gibbs Free Energy 0.366592 Eh
Sum of electronic and zero-point Energies -925.786833 Eh
Sum of electronic and thermal Energies -925.765009 Eh
Sum of electronic and thermal Enthalpies -925.764065 Eh
Sum of electronic and thermal Free Energies -925.833276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7057 0.8352 3.0957 3.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3820 -118.3515 -128.4051 -1.2100 2.1364 1.6523

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