GENERAL INFO

Title: 000289453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183408
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: -998.915148716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1308 0.8203 -0.6906 2.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3389 -128.3759 -126.7149 -0.2047 19.3788 5.2997

JOB |

Energies

Energy Value Units
SCF Done: -998.915135622 Eh
Zero-point correction 0.374110 Eh
Thermal correction to Energy 0.397292 Eh
Thermal correction to Enthalpy 0.398236 Eh
Thermal correction to Gibbs Free Energy 0.317652 Eh
Sum of electronic and zero-point Energies -998.541026 Eh
Sum of electronic and thermal Energies -998.517843 Eh
Sum of electronic and thermal Enthalpies -998.516899 Eh
Sum of electronic and thermal Free Energies -998.597484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2887 -0.6699 -0.0589 2.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7559 -125.7018 -127.4474 -20.1471 -2.2255 -0.2792

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