GENERAL INFO

Title: 000024869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16555
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: -383.387524879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0730 4.1966 -0.6839 5.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3217 -48.0327 -46.9382 -5.6235 0.7490 0.9428

JOB |

Energies

Energy Value Units
SCF Done: -383.387527919 Eh
Zero-point correction 0.128026 Eh
Thermal correction to Energy 0.135501 Eh
Thermal correction to Enthalpy 0.136445 Eh
Thermal correction to Gibbs Free Energy 0.096365 Eh
Sum of electronic and zero-point Energies -383.259502 Eh
Sum of electronic and thermal Energies -383.252027 Eh
Sum of electronic and thermal Enthalpies -383.251083 Eh
Sum of electronic and thermal Free Energies -383.291163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8501 4.4037 -0.6716 5.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4747 -48.4689 -46.9259 -6.0143 0.7193 0.9637

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