GENERAL INFO

Title: 000021183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1141.82653140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 7.1560 0.0001 7.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3642 -123.7924 -151.2637 0.0010 1.0037 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1141.82651279 Eh
Zero-point correction 0.233995 Eh
Thermal correction to Energy 0.253715 Eh
Thermal correction to Enthalpy 0.254659 Eh
Thermal correction to Gibbs Free Energy 0.185313 Eh
Sum of electronic and zero-point Energies -1141.592518 Eh
Sum of electronic and thermal Energies -1141.572798 Eh
Sum of electronic and thermal Enthalpies -1141.571853 Eh
Sum of electronic and thermal Free Energies -1141.641200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -7.1561 -0.0001 7.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4935 -122.6203 -151.1355 0.0012 -2.4493 -0.0020

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