GENERAL INFO

Title: 000146922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 7
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: -1109.90823747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4606 3.6708 1.3560 3.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3121 -142.7323 -126.1775 -2.1550 -1.2833 -7.7213

JOB |

Energies

Energy Value Units
SCF Done: -1109.90818071 Eh
Zero-point correction 0.357845 Eh
Thermal correction to Energy 0.378805 Eh
Thermal correction to Enthalpy 0.379749 Eh
Thermal correction to Gibbs Free Energy 0.311295 Eh
Sum of electronic and zero-point Energies -1109.550336 Eh
Sum of electronic and thermal Energies -1109.529376 Eh
Sum of electronic and thermal Enthalpies -1109.528431 Eh
Sum of electronic and thermal Free Energies -1109.596886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5933 -3.5828 1.5301 3.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1433 -141.8445 -127.0269 -1.9163 1.2185 8.5413

Report data Creative Commons License
This HTML file Creative Commons License