GENERAL INFO

Title: 000178234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104721
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: -419.261600346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3933 0.5637 -0.6113 0.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0344 -45.1557 -48.5954 3.4700 0.0098 2.7378

JOB |

Energies

Energy Value Units
SCF Done: -419.261601030 Eh
Zero-point correction 0.101181 Eh
Thermal correction to Energy 0.109752 Eh
Thermal correction to Enthalpy 0.110696 Eh
Thermal correction to Gibbs Free Energy 0.067313 Eh
Sum of electronic and zero-point Energies -419.160420 Eh
Sum of electronic and thermal Energies -419.151849 Eh
Sum of electronic and thermal Enthalpies -419.150905 Eh
Sum of electronic and thermal Free Energies -419.194288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4131 0.5407 -0.6190 0.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9090 -45.1701 -48.7229 3.4610 0.0260 2.6977

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