GENERAL INFO

Title: 000027475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18487
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: -383.361927068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0426 -1.4587 -0.0338 1.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1832 -53.7264 -44.5209 -1.5355 -0.0364 -0.2120

JOB |

Energies

Energy Value Units
SCF Done: -383.361927005 Eh
Zero-point correction 0.126713 Eh
Thermal correction to Energy 0.133794 Eh
Thermal correction to Enthalpy 0.134738 Eh
Thermal correction to Gibbs Free Energy 0.095039 Eh
Sum of electronic and zero-point Energies -383.235214 Eh
Sum of electronic and thermal Energies -383.228133 Eh
Sum of electronic and thermal Enthalpies -383.227189 Eh
Sum of electronic and thermal Free Energies -383.266888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0129 0.0267 -1.4594 1.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1240 -44.5191 -53.8144 0.0235 -1.2382 0.1678

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