GENERAL INFO

Title: 000073677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 O 9
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: -1407.71790208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6126 -0.3861 5.7480 12.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8594 -170.8856 -160.8971 28.7650 14.8824 3.4097

JOB |

Energies

Energy Value Units
SCF Done: -1407.71788971 Eh
Zero-point correction 0.295581 Eh
Thermal correction to Energy 0.320885 Eh
Thermal correction to Enthalpy 0.321829 Eh
Thermal correction to Gibbs Free Energy 0.241062 Eh
Sum of electronic and zero-point Energies -1407.422309 Eh
Sum of electronic and thermal Energies -1407.397005 Eh
Sum of electronic and thermal Enthalpies -1407.396061 Eh
Sum of electronic and thermal Free Energies -1407.476828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8666 2.2401 -4.7142 12.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2615 -178.0323 -164.1916 -23.5490 -14.6256 -1.5911

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