GENERAL INFO

Title: 000160396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1146.60807014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2311 -4.7358 -1.1102 6.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0034 -154.4921 -139.3059 3.9671 11.1158 5.9926

JOB |

Energies

Energy Value Units
SCF Done: -1146.60803235 Eh
Zero-point correction 0.321597 Eh
Thermal correction to Energy 0.345412 Eh
Thermal correction to Enthalpy 0.346356 Eh
Thermal correction to Gibbs Free Energy 0.266249 Eh
Sum of electronic and zero-point Energies -1146.286436 Eh
Sum of electronic and thermal Energies -1146.262620 Eh
Sum of electronic and thermal Enthalpies -1146.261676 Eh
Sum of electronic and thermal Free Energies -1146.341784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2215 4.8106 -0.7756 6.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0026 -153.6370 -140.3736 4.7916 -10.7743 -6.8663

Report data Creative Commons License
This HTML file Creative Commons License