GENERAL INFO

Title: 000023105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -927.414957245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1966 -0.1721 0.0009 2.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6081 -133.3762 -131.6502 -1.5737 1.0739 13.6849

JOB |

Energies

Energy Value Units
SCF Done: -927.414979781 Eh
Zero-point correction 0.435956 Eh
Thermal correction to Energy 0.461253 Eh
Thermal correction to Enthalpy 0.462197 Eh
Thermal correction to Gibbs Free Energy 0.376583 Eh
Sum of electronic and zero-point Energies -926.979024 Eh
Sum of electronic and thermal Energies -926.953727 Eh
Sum of electronic and thermal Enthalpies -926.952782 Eh
Sum of electronic and thermal Free Energies -927.038397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2021 0.0663 0.0047 2.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9152 -133.3726 -131.7636 0.5382 -0.3858 13.7289

Report data Creative Commons License
This HTML file Creative Commons License