GENERAL INFO

Title: 000175109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1143.23634998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0422 -1.1802 0.6711 4.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9540 -138.0782 -141.3240 5.0934 1.7513 -0.6737

JOB |

Energies

Energy Value Units
SCF Done: -1143.23632066 Eh
Zero-point correction 0.272211 Eh
Thermal correction to Energy 0.292517 Eh
Thermal correction to Enthalpy 0.293461 Eh
Thermal correction to Gibbs Free Energy 0.222632 Eh
Sum of electronic and zero-point Energies -1142.964109 Eh
Sum of electronic and thermal Energies -1142.943804 Eh
Sum of electronic and thermal Enthalpies -1142.942860 Eh
Sum of electronic and thermal Free Energies -1143.013688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0423 1.2823 -0.4438 4.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7734 -137.9519 -141.6266 -4.0011 -0.2677 -0.3224

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