GENERAL INFO

Title: 000284995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O5
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: -998.826468204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2442 0.8968 -2.6063 3.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4625 -125.9036 -130.6603 -6.4535 6.4521 -3.0319

JOB |

Energies

Energy Value Units
SCF Done: -998.826337553 Eh
Zero-point correction 0.370567 Eh
Thermal correction to Energy 0.393217 Eh
Thermal correction to Enthalpy 0.394161 Eh
Thermal correction to Gibbs Free Energy 0.318746 Eh
Sum of electronic and zero-point Energies -998.455771 Eh
Sum of electronic and thermal Energies -998.433121 Eh
Sum of electronic and thermal Enthalpies -998.432177 Eh
Sum of electronic and thermal Free Energies -998.507592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4043 -0.6009 2.5484 3.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1040 -127.0373 -131.0366 5.7915 -6.3490 -2.6009

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