GENERAL INFO

Title: 000256926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162199
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: -923.738528436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6775 2.2825 -1.2882 2.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2070 -118.9040 -117.8776 -3.9553 2.7821 0.5128

JOB |

Energies

Energy Value Units
SCF Done: -923.738511302 Eh
Zero-point correction 0.371382 Eh
Thermal correction to Energy 0.392890 Eh
Thermal correction to Enthalpy 0.393834 Eh
Thermal correction to Gibbs Free Energy 0.321942 Eh
Sum of electronic and zero-point Energies -923.367129 Eh
Sum of electronic and thermal Energies -923.345621 Eh
Sum of electronic and thermal Enthalpies -923.344677 Eh
Sum of electronic and thermal Free Energies -923.416569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5992 2.4095 -1.0785 2.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9726 -119.3961 -117.8329 -3.8215 2.3865 0.5609

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