GENERAL INFO

Title: 000021958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13967
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: -344.109009074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7103 -4.0194 -0.5078 4.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8789 -41.1884 -40.9408 -3.0107 -0.6942 -0.3074

JOB |

Energies

Energy Value Units
SCF Done: -344.109017848 Eh
Zero-point correction 0.096482 Eh
Thermal correction to Energy 0.104344 Eh
Thermal correction to Enthalpy 0.105288 Eh
Thermal correction to Gibbs Free Energy 0.063743 Eh
Sum of electronic and zero-point Energies -344.012536 Eh
Sum of electronic and thermal Energies -344.004674 Eh
Sum of electronic and thermal Enthalpies -344.003730 Eh
Sum of electronic and thermal Free Energies -344.045275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7668 -4.0129 -0.0014 4.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1034 -41.5614 -40.8531 -2.9379 0.0114 0.0087

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