GENERAL INFO

Title: 000272820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28O6
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: -1076.48898595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7163 0.5808 -0.3089 0.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4299 -115.3672 -144.2685 -0.5865 -7.4255 -6.8910

JOB |

Energies

Energy Value Units
SCF Done: -1076.48890301 Eh
Zero-point correction 0.414927 Eh
Thermal correction to Energy 0.442972 Eh
Thermal correction to Enthalpy 0.443917 Eh
Thermal correction to Gibbs Free Energy 0.355485 Eh
Sum of electronic and zero-point Energies -1076.073976 Eh
Sum of electronic and thermal Energies -1076.045931 Eh
Sum of electronic and thermal Enthalpies -1076.044986 Eh
Sum of electronic and thermal Free Energies -1076.133418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8794 -0.3205 -0.2649 0.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3489 -114.6915 -145.1385 0.0818 8.4413 2.3648

Report data Creative Commons License
This HTML file Creative Commons License