GENERAL INFO

Title: 000274123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10O7
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: -1140.87143508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8980 2.9822 -0.3660 3.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9180 -155.1983 -134.7722 -4.0299 -3.6818 -3.7596

JOB |

Energies

Energy Value Units
SCF Done: -1140.87140329 Eh
Zero-point correction 0.227372 Eh
Thermal correction to Energy 0.246848 Eh
Thermal correction to Enthalpy 0.247793 Eh
Thermal correction to Gibbs Free Energy 0.179264 Eh
Sum of electronic and zero-point Energies -1140.644031 Eh
Sum of electronic and thermal Energies -1140.624555 Eh
Sum of electronic and thermal Enthalpies -1140.623611 Eh
Sum of electronic and thermal Free Energies -1140.692139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4631 -3.0670 0.4619 3.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4473 -156.1920 -134.6794 -2.2148 2.6067 -3.3415

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