GENERAL INFO

Title: 000010347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -794.785331420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3907 5.9378 -0.0035 5.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3216 -84.8209 -77.0863 -3.2803 0.0121 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -794.785345128 Eh
Zero-point correction 0.108316 Eh
Thermal correction to Energy 0.120391 Eh
Thermal correction to Enthalpy 0.121335 Eh
Thermal correction to Gibbs Free Energy 0.069288 Eh
Sum of electronic and zero-point Energies -794.677029 Eh
Sum of electronic and thermal Energies -794.664954 Eh
Sum of electronic and thermal Enthalpies -794.664010 Eh
Sum of electronic and thermal Free Energies -794.716057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5280 -5.9271 0.0035 5.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4672 -85.4190 -77.0865 3.4263 -0.0122 0.0058

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