GENERAL INFO

Title: 000246085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28O6
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: -1114.54265148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7121 -0.0418 0.0430 3.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2645 -123.6358 -143.8748 0.0914 -0.0274 -8.1687

JOB |

Energies

Energy Value Units
SCF Done: -1114.54249246 Eh
Zero-point correction 0.429549 Eh
Thermal correction to Energy 0.454582 Eh
Thermal correction to Enthalpy 0.455526 Eh
Thermal correction to Gibbs Free Energy 0.369277 Eh
Sum of electronic and zero-point Energies -1114.112944 Eh
Sum of electronic and thermal Energies -1114.087911 Eh
Sum of electronic and thermal Enthalpies -1114.086966 Eh
Sum of electronic and thermal Free Energies -1114.173215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0118 -3.7134 -0.0179 3.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5746 -128.3969 -145.9342 0.0203 -4.5556 0.0130

Report data Creative Commons License
This HTML file Creative Commons License