GENERAL INFO

Title: 000123189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91517
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: -344.123987860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9180 1.3920 -0.0023 5.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0450 -37.0043 -40.5797 4.1010 -0.0031 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -344.124003104 Eh
Zero-point correction 0.100008 Eh
Thermal correction to Energy 0.106369 Eh
Thermal correction to Enthalpy 0.107313 Eh
Thermal correction to Gibbs Free Energy 0.068844 Eh
Sum of electronic and zero-point Energies -344.023995 Eh
Sum of electronic and thermal Energies -344.017634 Eh
Sum of electronic and thermal Enthalpies -344.016690 Eh
Sum of electronic and thermal Free Energies -344.055159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8228 1.6931 0.0023 5.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6438 -37.5168 -40.5803 -4.6691 -0.0037 -0.0007

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