GENERAL INFO

Title: 000011559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7120
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: -344.138629852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3311 3.1033 -0.0002 4.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7320 -40.4101 -40.5189 5.4119 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -344.138629815 Eh
Zero-point correction 0.099086 Eh
Thermal correction to Energy 0.105571 Eh
Thermal correction to Enthalpy 0.106516 Eh
Thermal correction to Gibbs Free Energy 0.068843 Eh
Sum of electronic and zero-point Energies -344.039543 Eh
Sum of electronic and thermal Energies -344.033058 Eh
Sum of electronic and thermal Enthalpies -344.032114 Eh
Sum of electronic and thermal Free Energies -344.069787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2099 3.2287 0.0002 4.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6841 -40.8608 -40.5188 -5.6871 -0.0005 -0.0002

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