GENERAL INFO

Title: 000141019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73684
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: -344.079194891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4726 1.8940 0.0152 2.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.9046 -46.5567 -40.1906 2.7050 -0.0399 0.0085

JOB |

Energies

Energy Value Units
SCF Done: -344.079195298 Eh
Zero-point correction 0.096488 Eh
Thermal correction to Energy 0.104148 Eh
Thermal correction to Enthalpy 0.105093 Eh
Thermal correction to Gibbs Free Energy 0.064084 Eh
Sum of electronic and zero-point Energies -343.982708 Eh
Sum of electronic and thermal Energies -343.975047 Eh
Sum of electronic and thermal Enthalpies -343.974103 Eh
Sum of electronic and thermal Free Energies -344.015111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4647 -1.9002 0.0157 2.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6767 -46.7692 -40.1905 2.5419 0.0513 -0.0098

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