GENERAL INFO

Title: 000136142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69872
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: -344.088877724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 1.1106 -1.7129 2.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7198 -37.4978 -43.6096 0.0000 0.0005 2.1915

JOB |

Energies

Energy Value Units
SCF Done: -344.088883592 Eh
Zero-point correction 0.100961 Eh
Thermal correction to Energy 0.106809 Eh
Thermal correction to Enthalpy 0.107753 Eh
Thermal correction to Gibbs Free Energy 0.071440 Eh
Sum of electronic and zero-point Energies -343.987923 Eh
Sum of electronic and thermal Energies -343.982075 Eh
Sum of electronic and thermal Enthalpies -343.981131 Eh
Sum of electronic and thermal Free Energies -344.017443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.0630 1.7428 2.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7195 -37.2900 -43.7676 -0.0001 0.0004 -1.9577

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