GENERAL INFO

Title: 000013005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 2
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: -383.394027263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1089 -1.9860 -1.2124 2.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7852 -42.0000 -44.5529 0.0369 1.6983 -0.8070

JOB |

Energies

Energy Value Units
SCF Done: -383.394010962 Eh
Zero-point correction 0.126392 Eh
Thermal correction to Energy 0.133718 Eh
Thermal correction to Enthalpy 0.134663 Eh
Thermal correction to Gibbs Free Energy 0.094177 Eh
Sum of electronic and zero-point Energies -383.267619 Eh
Sum of electronic and thermal Energies -383.260293 Eh
Sum of electronic and thermal Enthalpies -383.259348 Eh
Sum of electronic and thermal Free Energies -383.299834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0057 -2.0239 1.1530 2.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9273 -41.9237 -43.9578 -0.0286 0.0295 0.4891

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