GENERAL INFO

Title: 000083958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 O 8
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: -1411.08735438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1298 -3.0326 1.3989 3.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9609 -165.5852 -176.2322 19.7607 -31.0959 0.4343

JOB |

Energies

Energy Value Units
SCF Done: -1411.08724196 Eh
Zero-point correction 0.348609 Eh
Thermal correction to Energy 0.374448 Eh
Thermal correction to Enthalpy 0.375392 Eh
Thermal correction to Gibbs Free Energy 0.292956 Eh
Sum of electronic and zero-point Energies -1410.738633 Eh
Sum of electronic and thermal Energies -1410.712794 Eh
Sum of electronic and thermal Enthalpies -1410.711849 Eh
Sum of electronic and thermal Free Energies -1410.794286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1883 -3.1996 -0.8150 3.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1188 -167.5958 -176.1691 -24.1454 -26.8054 -2.8812

Report data Creative Commons License
This HTML file Creative Commons License