GENERAL INFO

Title: 000026034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1181.27954998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9965 -6.4105 -4.4968 8.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0320 -128.0253 -134.6010 3.6270 1.2240 1.7376

JOB |

Energies

Energy Value Units
SCF Done: -1181.27949118 Eh
Zero-point correction 0.276258 Eh
Thermal correction to Energy 0.297577 Eh
Thermal correction to Enthalpy 0.298522 Eh
Thermal correction to Gibbs Free Energy 0.226430 Eh
Sum of electronic and zero-point Energies -1181.003233 Eh
Sum of electronic and thermal Energies -1180.981914 Eh
Sum of electronic and thermal Enthalpies -1180.980970 Eh
Sum of electronic and thermal Free Energies -1181.053061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9774 7.1305 3.2543 8.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9922 -128.2123 -134.9995 -3.7075 -0.6880 0.1822

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