GENERAL INFO

Title: 000000976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1208
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: -419.258698148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3375 -1.5081 -0.2347 1.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6246 -55.7749 -45.6465 -0.8363 0.1963 -0.9516

JOB |

Energies

Energy Value Units
SCF Done: -419.258699558 Eh
Zero-point correction 0.100620 Eh
Thermal correction to Energy 0.109389 Eh
Thermal correction to Enthalpy 0.110333 Eh
Thermal correction to Gibbs Free Energy 0.065127 Eh
Sum of electronic and zero-point Energies -419.158080 Eh
Sum of electronic and thermal Energies -419.149311 Eh
Sum of electronic and thermal Enthalpies -419.148367 Eh
Sum of electronic and thermal Free Energies -419.193572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3020 -1.5256 0.1588 1.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6248 -55.5480 -45.8432 -0.3422 0.4155 1.7146

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