GENERAL INFO

Title: S8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C16H24O4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -913.364307129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7430 -0.6307 0.5725 1.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6736 -113.9717 -106.5210 -4.4488 -0.5160 0.3006

JOB |

Energies

Energy Value Units
SCF Done: -913.364307129 Eh
Zero-point correction 0.411507 Eh
Thermal correction to Energy 0.431019 Eh
Thermal correction to Enthalpy 0.431964 Eh
Thermal correction to Gibbs Free Energy 0.362871 Eh
Sum of electronic and zero-point Energies -912.952800 Eh
Sum of electronic and thermal Energies -912.933288 Eh
Sum of electronic and thermal Enthalpies -912.932344 Eh
Sum of electronic and thermal Free Energies -913.001436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7430 -0.6307 0.5725 1.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6736 -113.9717 -106.5210 -4.4488 -0.5160 0.3006

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