GENERAL INFO

Title: 000132243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74819
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: -1146.38545414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2533 1.3483 1.4745 2.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7317 -135.6079 -149.1783 -22.5054 8.6122 7.6690

JOB |

Energies

Energy Value Units
SCF Done: -1146.38546670 Eh
Zero-point correction 0.309303 Eh
Thermal correction to Energy 0.330916 Eh
Thermal correction to Enthalpy 0.331860 Eh
Thermal correction to Gibbs Free Energy 0.259259 Eh
Sum of electronic and zero-point Energies -1146.076164 Eh
Sum of electronic and thermal Energies -1146.054550 Eh
Sum of electronic and thermal Enthalpies -1146.053606 Eh
Sum of electronic and thermal Free Energies -1146.126208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2532 -1.4147 1.4106 2.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8115 -134.8237 -149.9103 -22.1158 -9.7040 -6.9675

Report data Creative Commons License
This HTML file Creative Commons License