GENERAL INFO

Title: 000264147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8O5
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: -646.879778148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2700 2.0321 -3.8006 7.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3677 -72.6119 -71.3151 -3.5167 8.6651 -4.6793

JOB |

Energies

Energy Value Units
SCF Done: -646.879773523 Eh
Zero-point correction 0.145013 Eh
Thermal correction to Energy 0.156843 Eh
Thermal correction to Enthalpy 0.157787 Eh
Thermal correction to Gibbs Free Energy 0.105214 Eh
Sum of electronic and zero-point Energies -646.734761 Eh
Sum of electronic and thermal Energies -646.722931 Eh
Sum of electronic and thermal Enthalpies -646.721987 Eh
Sum of electronic and thermal Free Energies -646.774560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3175 1.4465 3.9849 7.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1313 -74.8942 -68.7724 2.1331 10.0141 3.2773

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