GENERAL INFO

Title: 000250310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157523
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: -1146.58110623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6899 3.5151 0.8712 3.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9105 -145.8637 -134.9999 14.2506 2.8680 0.9083

JOB |

Energies

Energy Value Units
SCF Done: -1146.58111270 Eh
Zero-point correction 0.321994 Eh
Thermal correction to Energy 0.345320 Eh
Thermal correction to Enthalpy 0.346264 Eh
Thermal correction to Gibbs Free Energy 0.267738 Eh
Sum of electronic and zero-point Energies -1146.259119 Eh
Sum of electronic and thermal Energies -1146.235793 Eh
Sum of electronic and thermal Enthalpies -1146.234849 Eh
Sum of electronic and thermal Free Energies -1146.313375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8786 -3.5493 -0.4702 3.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7372 -146.6180 -135.4887 -11.9288 -0.8270 1.3779

Report data Creative Commons License
This HTML file Creative Commons License