GENERAL INFO

Title: 000253005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O6
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: -1146.56991057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5588 -8.1614 -0.2494 8.1844

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5502 -137.6526 -139.9874 5.3234 -1.2952 3.4447

JOB |

Energies

Energy Value Units
SCF Done: -1146.56991680 Eh
Zero-point correction 0.320382 Eh
Thermal correction to Energy 0.344207 Eh
Thermal correction to Enthalpy 0.345151 Eh
Thermal correction to Gibbs Free Energy 0.265408 Eh
Sum of electronic and zero-point Energies -1146.249535 Eh
Sum of electronic and thermal Energies -1146.225710 Eh
Sum of electronic and thermal Enthalpies -1146.224766 Eh
Sum of electronic and thermal Free Energies -1146.304508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4052 -8.0329 0.6954 8.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4709 -134.0825 -140.5595 4.8947 -2.8398 2.5250

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