GENERAL INFO

Title: 000221720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132624
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: -923.794045858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1993 -1.7783 1.3722 2.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6594 -113.3103 -119.7101 5.8055 -0.3901 -0.9672

JOB |

Energies

Energy Value Units
SCF Done: -923.794073907 Eh
Zero-point correction 0.371840 Eh
Thermal correction to Energy 0.393605 Eh
Thermal correction to Enthalpy 0.394550 Eh
Thermal correction to Gibbs Free Energy 0.317478 Eh
Sum of electronic and zero-point Energies -923.422233 Eh
Sum of electronic and thermal Energies -923.400469 Eh
Sum of electronic and thermal Enthalpies -923.399524 Eh
Sum of electronic and thermal Free Energies -923.476596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5665 0.4756 -1.5506 2.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7953 -117.6791 -119.7564 3.8101 1.0906 0.0027

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