GENERAL INFO

Title: 000146799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 O 6
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: -1065.78555935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5617 2.1502 -0.0004 6.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4528 -128.0221 -124.7636 9.8439 -10.2201 -0.2042

JOB |

Energies

Energy Value Units
SCF Done: -1065.78555573 Eh
Zero-point correction 0.224448 Eh
Thermal correction to Energy 0.242804 Eh
Thermal correction to Enthalpy 0.243748 Eh
Thermal correction to Gibbs Free Energy 0.174776 Eh
Sum of electronic and zero-point Energies -1065.561108 Eh
Sum of electronic and thermal Energies -1065.542752 Eh
Sum of electronic and thermal Enthalpies -1065.541808 Eh
Sum of electronic and thermal Free Energies -1065.610780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3168 2.6151 0.9704 6.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8077 -130.1323 -125.0989 15.5193 -5.1514 -1.0506

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