GENERAL INFO

Title: 000249836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O6
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: -1071.66895446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3117 1.9652 0.4055 2.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2424 -123.2767 -126.7161 -6.3025 2.6111 -4.9916

JOB |

Energies

Energy Value Units
SCF Done: -1071.66896332 Eh
Zero-point correction 0.331287 Eh
Thermal correction to Energy 0.354887 Eh
Thermal correction to Enthalpy 0.355831 Eh
Thermal correction to Gibbs Free Energy 0.275344 Eh
Sum of electronic and zero-point Energies -1071.337676 Eh
Sum of electronic and thermal Energies -1071.314076 Eh
Sum of electronic and thermal Enthalpies -1071.313132 Eh
Sum of electronic and thermal Free Energies -1071.393619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4926 1.1585 1.5933 2.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7422 -120.8423 -129.3614 -5.0144 -6.1409 1.7302

Report data Creative Commons License
This HTML file Creative Commons License