GENERAL INFO

Title: 000112042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 O 3
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: -419.259188286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1552 -3.0570 -1.2521 4.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2894 -45.5747 -46.3230 -9.5934 2.3431 0.8323

JOB |

Energies

Energy Value Units
SCF Done: -419.259198633 Eh
Zero-point correction 0.103226 Eh
Thermal correction to Energy 0.110777 Eh
Thermal correction to Enthalpy 0.111721 Eh
Thermal correction to Gibbs Free Energy 0.070973 Eh
Sum of electronic and zero-point Energies -419.155973 Eh
Sum of electronic and thermal Energies -419.148422 Eh
Sum of electronic and thermal Enthalpies -419.147477 Eh
Sum of electronic and thermal Free Energies -419.188226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0542 3.1555 1.2580 4.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1149 -46.0768 -46.3718 9.7962 -2.0537 1.0103

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