GENERAL INFO

Title: 000213100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125029
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: -923.794699542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3632 2.0060 0.2408 3.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9220 -121.3581 -117.5090 -7.8397 -11.3059 -1.1420

JOB |

Energies

Energy Value Units
SCF Done: -923.794684892 Eh
Zero-point correction 0.369657 Eh
Thermal correction to Energy 0.391521 Eh
Thermal correction to Enthalpy 0.392465 Eh
Thermal correction to Gibbs Free Energy 0.315774 Eh
Sum of electronic and zero-point Energies -923.425028 Eh
Sum of electronic and thermal Energies -923.403164 Eh
Sum of electronic and thermal Enthalpies -923.402220 Eh
Sum of electronic and thermal Free Energies -923.478911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4392 1.4703 -1.1838 3.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5189 -119.6061 -120.1262 -0.4737 -13.1239 2.9068

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