GENERAL INFO

Title: 000289608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26O5
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: -1000.16113845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1825 -3.0872 3.1833 4.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2828 -128.1511 -133.2097 -16.1324 35.6513 7.7686

JOB |

Energies

Energy Value Units
SCF Done: -1000.16118154 Eh
Zero-point correction 0.397801 Eh
Thermal correction to Energy 0.421281 Eh
Thermal correction to Enthalpy 0.422225 Eh
Thermal correction to Gibbs Free Energy 0.341031 Eh
Sum of electronic and zero-point Energies -999.763380 Eh
Sum of electronic and thermal Energies -999.739901 Eh
Sum of electronic and thermal Enthalpies -999.738957 Eh
Sum of electronic and thermal Free Energies -999.820150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1782 -3.9887 1.9421 4.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5821 -134.1653 -127.7592 -27.8292 28.2148 7.7519

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