GENERAL INFO

Title: 000010132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 O 5
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: -491.066612878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0562 -0.5986 0.2014 0.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0093 -55.1310 -47.0318 0.0921 -1.0399 0.0714

JOB |

Energies

Energy Value Units
SCF Done: -491.066616184 Eh
Zero-point correction 0.053965 Eh
Thermal correction to Energy 0.061896 Eh
Thermal correction to Enthalpy 0.062840 Eh
Thermal correction to Gibbs Free Energy 0.019487 Eh
Sum of electronic and zero-point Energies -491.012651 Eh
Sum of electronic and thermal Energies -491.004721 Eh
Sum of electronic and thermal Enthalpies -491.003776 Eh
Sum of electronic and thermal Free Energies -491.047129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0531 -0.6054 -0.1811 0.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1330 -55.0258 -46.9110 0.3944 -1.8890 0.1629

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