GENERAL INFO

Title: 000182877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 7
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: -1295.45463933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2427 10.4341 4.1302 12.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3664 -164.9694 -148.8766 -1.8799 10.4292 -6.9542

JOB |

Energies

Energy Value Units
SCF Done: -1295.45470235 Eh
Zero-point correction 0.293968 Eh
Thermal correction to Energy 0.317462 Eh
Thermal correction to Enthalpy 0.318406 Eh
Thermal correction to Gibbs Free Energy 0.238838 Eh
Sum of electronic and zero-point Energies -1295.160734 Eh
Sum of electronic and thermal Energies -1295.137241 Eh
Sum of electronic and thermal Enthalpies -1295.136297 Eh
Sum of electronic and thermal Free Energies -1295.215865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0232 -9.7589 4.6773 12.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0650 -164.8132 -148.5897 -4.0280 -8.5333 7.4227

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