GENERAL INFO

Title: 000134719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 O 5
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: -645.716009721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9506 -1.2112 0.0443 4.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0543 -71.7893 -70.9304 -6.9883 1.2684 -0.1489

JOB |

Energies

Energy Value Units
SCF Done: -645.716018576 Eh
Zero-point correction 0.123196 Eh
Thermal correction to Energy 0.133776 Eh
Thermal correction to Enthalpy 0.134720 Eh
Thermal correction to Gibbs Free Energy 0.087234 Eh
Sum of electronic and zero-point Energies -645.592823 Eh
Sum of electronic and thermal Energies -645.582242 Eh
Sum of electronic and thermal Enthalpies -645.581298 Eh
Sum of electronic and thermal Free Energies -645.628784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0764 -0.6761 0.0225 4.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9228 -69.5203 -70.9851 9.6803 0.0782 -0.0159

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