GENERAL INFO

Title: 000180446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1146.38665906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9602 3.5298 -6.7139 10.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5831 -137.4810 -143.3828 4.5034 -7.9709 2.7477

JOB |

Energies

Energy Value Units
SCF Done: -1146.38663456 Eh
Zero-point correction 0.312634 Eh
Thermal correction to Energy 0.332851 Eh
Thermal correction to Enthalpy 0.333795 Eh
Thermal correction to Gibbs Free Energy 0.261902 Eh
Sum of electronic and zero-point Energies -1146.074001 Eh
Sum of electronic and thermal Energies -1146.053784 Eh
Sum of electronic and thermal Enthalpies -1146.052840 Eh
Sum of electronic and thermal Free Energies -1146.124732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1082 -4.3943 6.0112 10.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6155 -137.2207 -143.7423 -4.5325 8.2992 2.9319

Report data Creative Commons License
This HTML file Creative Commons License