GENERAL INFO

Title: 000145073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -687.339679156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0146 -1.2269 0.0061 1.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0107 -81.6885 -85.4839 0.0909 12.3180 0.0330

JOB |

Energies

Energy Value Units
SCF Done: -687.339650236 Eh
Zero-point correction 0.194486 Eh
Thermal correction to Energy 0.209011 Eh
Thermal correction to Enthalpy 0.209955 Eh
Thermal correction to Gibbs Free Energy 0.149191 Eh
Sum of electronic and zero-point Energies -687.145164 Eh
Sum of electronic and thermal Energies -687.130640 Eh
Sum of electronic and thermal Enthalpies -687.129695 Eh
Sum of electronic and thermal Free Energies -687.190460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0117 -1.2271 -0.0013 1.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9854 -81.5244 -79.5111 0.0333 16.0088 -0.0166

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