GENERAL INFO

Title: 000188840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 O 5
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: -1148.73535339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4030 -1.1838 3.7536 7.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7943 -148.5532 -143.0951 10.8520 4.3640 5.9821

JOB |

Energies

Energy Value Units
SCF Done: -1148.73536919 Eh
Zero-point correction 0.358192 Eh
Thermal correction to Energy 0.378523 Eh
Thermal correction to Enthalpy 0.379467 Eh
Thermal correction to Gibbs Free Energy 0.310254 Eh
Sum of electronic and zero-point Energies -1148.377177 Eh
Sum of electronic and thermal Energies -1148.356846 Eh
Sum of electronic and thermal Enthalpies -1148.355902 Eh
Sum of electronic and thermal Free Energies -1148.425115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4827 -1.4999 -3.4964 7.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6022 -150.4424 -141.8690 -10.2995 5.2914 -5.5619

Report data Creative Commons License
This HTML file Creative Commons License