GENERAL INFO

Title: 000183210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 4
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: -923.709017000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5384 2.3688 -1.0399 5.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4341 -117.1603 -124.4408 1.0629 3.3794 1.4533

JOB |

Energies

Energy Value Units
SCF Done: -923.708979338 Eh
Zero-point correction 0.369134 Eh
Thermal correction to Energy 0.390277 Eh
Thermal correction to Enthalpy 0.391221 Eh
Thermal correction to Gibbs Free Energy 0.320443 Eh
Sum of electronic and zero-point Energies -923.339846 Eh
Sum of electronic and thermal Energies -923.318702 Eh
Sum of electronic and thermal Enthalpies -923.317758 Eh
Sum of electronic and thermal Free Energies -923.388537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6291 2.1237 -1.1606 5.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2061 -116.4160 -124.7569 2.1698 3.5415 1.4020

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