GENERAL INFO

Title: 000094696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 O 6
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: -1116.77422011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4235 0.0561 -0.0304 1.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0189 -128.8156 -154.0982 -0.1035 -0.2904 -1.1550

JOB |

Energies

Energy Value Units
SCF Done: -1116.77420494 Eh
Zero-point correction 0.470077 Eh
Thermal correction to Energy 0.497968 Eh
Thermal correction to Enthalpy 0.498912 Eh
Thermal correction to Gibbs Free Energy 0.412031 Eh
Sum of electronic and zero-point Energies -1116.304128 Eh
Sum of electronic and thermal Energies -1116.276237 Eh
Sum of electronic and thermal Enthalpies -1116.275293 Eh
Sum of electronic and thermal Free Energies -1116.362174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4227 -0.0794 0.0164 1.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2106 -130.4176 -152.4953 -0.0015 0.1841 6.2716

Report data Creative Commons License
This HTML file Creative Commons License