GENERAL INFO

Title: 000222215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O6
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: -1038.42762672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4482 -0.2646 -1.9000 1.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5481 -122.5493 -127.2283 16.0825 4.8934 5.4992

JOB |

Energies

Energy Value Units
SCF Done: -1038.42757215 Eh
Zero-point correction 0.415915 Eh
Thermal correction to Energy 0.441375 Eh
Thermal correction to Enthalpy 0.442319 Eh
Thermal correction to Gibbs Free Energy 0.356482 Eh
Sum of electronic and zero-point Energies -1038.011657 Eh
Sum of electronic and thermal Energies -1037.986197 Eh
Sum of electronic and thermal Enthalpies -1037.985253 Eh
Sum of electronic and thermal Free Energies -1038.071090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0106 -0.0673 -1.6894 1.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9852 -134.9855 -130.2319 -5.0796 0.1842 2.0015

Report data Creative Commons License
This HTML file Creative Commons License