GENERAL INFO

Title: 000078727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -927.403610203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0005 0.0135 0.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6664 -135.5781 -120.3744 -23.8359 0.8279 0.5131

JOB |

Energies

Energy Value Units
SCF Done: -927.403611976 Eh
Zero-point correction 0.435625 Eh
Thermal correction to Energy 0.460783 Eh
Thermal correction to Enthalpy 0.461727 Eh
Thermal correction to Gibbs Free Energy 0.375162 Eh
Sum of electronic and zero-point Energies -926.967987 Eh
Sum of electronic and thermal Energies -926.942829 Eh
Sum of electronic and thermal Enthalpies -926.941885 Eh
Sum of electronic and thermal Free Energies -927.028450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 0.0135 0.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6165 -135.6448 -120.3570 -23.8117 -0.1110 -0.0554

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