GENERAL INFO

Title: 000156120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94670
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: -344.118921397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4129 0.3441 -0.8494 3.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3027 -45.7410 -40.5277 1.8833 -0.9242 -1.1601

JOB |

Energies

Energy Value Units
SCF Done: -344.118932271 Eh
Zero-point correction 0.099551 Eh
Thermal correction to Energy 0.105882 Eh
Thermal correction to Enthalpy 0.106826 Eh
Thermal correction to Gibbs Free Energy 0.069223 Eh
Sum of electronic and zero-point Energies -344.019381 Eh
Sum of electronic and thermal Energies -344.013050 Eh
Sum of electronic and thermal Enthalpies -344.012106 Eh
Sum of electronic and thermal Free Energies -344.049709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3460 -0.8672 0.7355 3.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4836 -46.0277 -40.7295 -1.1185 0.9873 -1.4446

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