GENERAL INFO

Title: 000138804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71790
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: -383.282615524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 0.5411 -3.7099 3.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0019 -44.9432 -53.3745 -0.0334 0.0171 1.8065

JOB |

Energies

Energy Value Units
SCF Done: -383.282637859 Eh
Zero-point correction 0.129065 Eh
Thermal correction to Energy 0.135400 Eh
Thermal correction to Enthalpy 0.136344 Eh
Thermal correction to Gibbs Free Energy 0.098996 Eh
Sum of electronic and zero-point Energies -383.153573 Eh
Sum of electronic and thermal Energies -383.147238 Eh
Sum of electronic and thermal Enthalpies -383.146294 Eh
Sum of electronic and thermal Free Energies -383.183642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 0.7729 -3.6684 3.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0013 -45.2770 -53.1781 0.0032 -0.0054 2.5022

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