GENERAL INFO

Title: 000074735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41891
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: -383.323757239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4101 -1.2789 -0.0083 1.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4504 -50.0167 -46.7203 4.1631 0.0029 0.0085

JOB |

Energies

Energy Value Units
SCF Done: -383.323757601 Eh
Zero-point correction 0.123755 Eh
Thermal correction to Energy 0.132465 Eh
Thermal correction to Enthalpy 0.133409 Eh
Thermal correction to Gibbs Free Energy 0.089284 Eh
Sum of electronic and zero-point Energies -383.200002 Eh
Sum of electronic and thermal Energies -383.191293 Eh
Sum of electronic and thermal Enthalpies -383.190348 Eh
Sum of electronic and thermal Free Energies -383.234474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3861 -1.2863 -0.0082 1.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1738 -50.1863 -46.7203 3.7577 0.0035 0.0103

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