GENERAL INFO

Title: 000145802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79043
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: -344.079161809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0493 2.2858 -2.4820 5.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7935 -39.6936 -41.0619 -0.8883 1.2436 1.1548

JOB |

Energies

Energy Value Units
SCF Done: -344.079167502 Eh
Zero-point correction 0.097561 Eh
Thermal correction to Energy 0.104733 Eh
Thermal correction to Enthalpy 0.105678 Eh
Thermal correction to Gibbs Free Energy 0.065546 Eh
Sum of electronic and zero-point Energies -343.981607 Eh
Sum of electronic and thermal Energies -343.974434 Eh
Sum of electronic and thermal Enthalpies -343.973490 Eh
Sum of electronic and thermal Free Energies -344.013621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8847 -3.5624 -0.0191 5.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0204 -41.6691 -39.1359 1.8582 0.0418 0.0098

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