GENERAL INFO

Title: 000069440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -988.496952363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0030 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5776 -114.2973 -115.8008 -2.0220 0.0044 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -988.496933380 Eh
Zero-point correction 0.191000 Eh
Thermal correction to Energy 0.205946 Eh
Thermal correction to Enthalpy 0.206890 Eh
Thermal correction to Gibbs Free Energy 0.149801 Eh
Sum of electronic and zero-point Energies -988.305934 Eh
Sum of electronic and thermal Energies -988.290987 Eh
Sum of electronic and thermal Enthalpies -988.290043 Eh
Sum of electronic and thermal Free Energies -988.347132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0030 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7323 -114.1446 -115.8004 -2.0801 -0.0048 -0.0108

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