GENERAL INFO

Title: 000152706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 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: -1026.51787948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7525 0.7160 -1.4056 3.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5043 -126.0275 -123.8806 -10.1752 5.9099 5.7986

JOB |

Energies

Energy Value Units
SCF Done: -1026.51784667 Eh
Zero-point correction 0.195878 Eh
Thermal correction to Energy 0.212385 Eh
Thermal correction to Enthalpy 0.213329 Eh
Thermal correction to Gibbs Free Energy 0.151475 Eh
Sum of electronic and zero-point Energies -1026.321969 Eh
Sum of electronic and thermal Energies -1026.305462 Eh
Sum of electronic and thermal Enthalpies -1026.304518 Eh
Sum of electronic and thermal Free Energies -1026.366372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7914 0.5296 1.4119 3.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8425 -124.4611 -124.0200 12.3846 6.3719 -5.3758

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