GENERAL INFO

Title: 000127160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1221.49923577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8724 -3.0821 4.3502 5.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3022 -156.7934 -147.3113 1.9771 -2.3176 15.6224

JOB |

Energies

Energy Value Units
SCF Done: -1221.49913144 Eh
Zero-point correction 0.318465 Eh
Thermal correction to Energy 0.338144 Eh
Thermal correction to Enthalpy 0.339088 Eh
Thermal correction to Gibbs Free Energy 0.269551 Eh
Sum of electronic and zero-point Energies -1221.180666 Eh
Sum of electronic and thermal Energies -1221.160988 Eh
Sum of electronic and thermal Enthalpies -1221.160043 Eh
Sum of electronic and thermal Free Energies -1221.229581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6144 -3.9484 3.7062 5.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3067 -161.8916 -142.3167 1.2943 -0.9147 13.1253

Report data Creative Commons License
This HTML file Creative Commons License