GENERAL INFO

Title: 000236092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O4
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: -923.787626391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5597 3.1904 0.8812 3.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9056 -124.0781 -120.0400 -4.3324 2.7195 0.6600

JOB |

Energies

Energy Value Units
SCF Done: -923.787543050 Eh
Zero-point correction 0.370118 Eh
Thermal correction to Energy 0.391988 Eh
Thermal correction to Enthalpy 0.392932 Eh
Thermal correction to Gibbs Free Energy 0.313632 Eh
Sum of electronic and zero-point Energies -923.417425 Eh
Sum of electronic and thermal Energies -923.395555 Eh
Sum of electronic and thermal Enthalpies -923.394611 Eh
Sum of electronic and thermal Free Energies -923.473911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6064 3.0963 -1.1469 3.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9056 -124.6620 -120.0413 4.9045 0.3148 -0.5336

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