GENERAL INFO

Title: 000168678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 O 4
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: -570.459179246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5114 1.2787 0.3563 1.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0982 -61.5922 -62.2395 11.5200 -4.8875 -4.3514

JOB |

Energies

Energy Value Units
SCF Done: -570.459163445 Eh
Zero-point correction 0.117894 Eh
Thermal correction to Energy 0.127858 Eh
Thermal correction to Enthalpy 0.128802 Eh
Thermal correction to Gibbs Free Energy 0.081983 Eh
Sum of electronic and zero-point Energies -570.341269 Eh
Sum of electronic and thermal Energies -570.331306 Eh
Sum of electronic and thermal Enthalpies -570.330361 Eh
Sum of electronic and thermal Free Energies -570.377181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3605 -1.3654 -0.1705 1.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6429 -65.6447 -61.7810 -12.3351 7.4074 -3.0870

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