GENERAL INFO

Title: 000251346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155108
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: -998.900566817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1200 0.5477 0.4297 1.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9271 -120.8678 -135.2508 11.6352 12.7636 -10.8233

JOB |

Energies

Energy Value Units
SCF Done: -998.900499333 Eh
Zero-point correction 0.369035 Eh
Thermal correction to Energy 0.394268 Eh
Thermal correction to Enthalpy 0.395212 Eh
Thermal correction to Gibbs Free Energy 0.308834 Eh
Sum of electronic and zero-point Energies -998.531464 Eh
Sum of electronic and thermal Energies -998.506231 Eh
Sum of electronic and thermal Enthalpies -998.505287 Eh
Sum of electronic and thermal Free Energies -998.591666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1576 0.4850 -0.4005 1.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7025 -121.2444 -133.0007 -13.4480 11.4611 11.6928

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