GENERAL INFO

Title: 000043854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -1333.78734917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4364 -1.6146 3.7007 4.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5355 -156.9398 -160.0045 10.8890 7.3278 2.1110

JOB |

Energies

Energy Value Units
SCF Done: -1333.78736068 Eh
Zero-point correction 0.315568 Eh
Thermal correction to Energy 0.338151 Eh
Thermal correction to Enthalpy 0.339095 Eh
Thermal correction to Gibbs Free Energy 0.266594 Eh
Sum of electronic and zero-point Energies -1333.471793 Eh
Sum of electronic and thermal Energies -1333.449210 Eh
Sum of electronic and thermal Enthalpies -1333.448266 Eh
Sum of electronic and thermal Free Energies -1333.520766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3621 -1.8067 3.6393 4.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4796 -155.9907 -160.2628 10.9897 7.2640 2.8712

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