GENERAL INFO

Title: 000191672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 6
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: -994.416684567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4161 -1.2792 0.2469 3.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4982 -125.7216 -119.4162 -4.7236 -10.6423 -3.0242

JOB |

Energies

Energy Value Units
SCF Done: -994.416622502 Eh
Zero-point correction 0.299085 Eh
Thermal correction to Energy 0.320308 Eh
Thermal correction to Enthalpy 0.321252 Eh
Thermal correction to Gibbs Free Energy 0.246052 Eh
Sum of electronic and zero-point Energies -994.117538 Eh
Sum of electronic and thermal Energies -994.096314 Eh
Sum of electronic and thermal Enthalpies -994.095370 Eh
Sum of electronic and thermal Free Energies -994.170570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4924 1.0622 0.2038 3.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3778 -126.1960 -119.9735 -8.3750 6.4035 1.6164

Report data Creative Commons License
This HTML file Creative Commons License