GENERAL INFO

Title: 000298906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188548
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: -1146.59590559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7000 0.2235 -1.3501 1.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4724 -124.5266 -135.0839 -6.6706 -1.2053 13.8251

JOB |

Energies

Energy Value Units
SCF Done: -1146.59584532 Eh
Zero-point correction 0.321442 Eh
Thermal correction to Energy 0.345916 Eh
Thermal correction to Enthalpy 0.346861 Eh
Thermal correction to Gibbs Free Energy 0.265179 Eh
Sum of electronic and zero-point Energies -1146.274403 Eh
Sum of electronic and thermal Energies -1146.249929 Eh
Sum of electronic and thermal Enthalpies -1146.248985 Eh
Sum of electronic and thermal Free Energies -1146.330666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7917 -1.2980 -0.2274 1.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1001 -144.4719 -124.0765 2.1527 -5.3227 3.0940

Report data Creative Commons License
This HTML file Creative Commons License