GENERAL INFO

Title: 000007361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -344.103559014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2319 -0.9591 -1.5769 1.8602

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1296 -38.5794 -44.7137 -1.4420 -5.2583 -0.3082

JOB |

Energies

Energy Value Units
SCF Done: -344.103555214 Eh
Zero-point correction 0.099433 Eh
Thermal correction to Energy 0.106124 Eh
Thermal correction to Enthalpy 0.107068 Eh
Thermal correction to Gibbs Free Energy 0.068331 Eh
Sum of electronic and zero-point Energies -344.004122 Eh
Sum of electronic and thermal Energies -343.997431 Eh
Sum of electronic and thermal Enthalpies -343.996487 Eh
Sum of electronic and thermal Free Energies -344.035224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2851 0.6500 1.7194 1.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1708 -38.7060 -44.6757 -0.3293 5.2492 0.2920

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