GENERAL INFO

Title: 000107587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84901
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: -419.283725608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2131 1.6003 0.2107 1.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2738 -52.7313 -46.4472 -11.2376 -1.1411 -1.2766

JOB |

Energies

Energy Value Units
SCF Done: -419.283726037 Eh
Zero-point correction 0.101407 Eh
Thermal correction to Energy 0.110119 Eh
Thermal correction to Enthalpy 0.111063 Eh
Thermal correction to Gibbs Free Energy 0.066999 Eh
Sum of electronic and zero-point Energies -419.182319 Eh
Sum of electronic and thermal Energies -419.173607 Eh
Sum of electronic and thermal Enthalpies -419.172663 Eh
Sum of electronic and thermal Free Energies -419.216727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1599 1.6202 -0.0006 1.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5338 -53.6945 -46.2395 10.8290 0.0027 -0.0026

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