GENERAL INFO

Title: 000190407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 O 3
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: -853.439914962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8215 2.6449 1.2396 3.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5736 -115.6255 -122.0943 -14.5593 -4.8605 -1.5091

JOB |

Energies

Energy Value Units
SCF Done: -853.439927740 Eh
Zero-point correction 0.453433 Eh
Thermal correction to Energy 0.478438 Eh
Thermal correction to Enthalpy 0.479382 Eh
Thermal correction to Gibbs Free Energy 0.396128 Eh
Sum of electronic and zero-point Energies -852.986494 Eh
Sum of electronic and thermal Energies -852.961489 Eh
Sum of electronic and thermal Enthalpies -852.960545 Eh
Sum of electronic and thermal Free Energies -853.043800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8774 2.6259 1.2417 3.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3088 -114.9004 -122.2237 -14.3764 -5.0028 -1.5742

Report data Creative Commons License
This HTML file Creative Commons License