GENERAL INFO

Title: 000157706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94903
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: -419.268255448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0941 1.5980 1.5467 7.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7468 -44.3522 -45.9667 -2.1696 -2.6871 -0.0737

JOB |

Energies

Energy Value Units
SCF Done: -419.268244710 Eh
Zero-point correction 0.103498 Eh
Thermal correction to Energy 0.111120 Eh
Thermal correction to Enthalpy 0.112064 Eh
Thermal correction to Gibbs Free Energy 0.070938 Eh
Sum of electronic and zero-point Energies -419.164746 Eh
Sum of electronic and thermal Energies -419.157124 Eh
Sum of electronic and thermal Enthalpies -419.156180 Eh
Sum of electronic and thermal Free Energies -419.197306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0530 -2.0159 1.2103 7.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3362 -44.1281 -46.0822 -2.4600 1.8376 0.3468

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