GENERAL INFO

Title: 000000044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5351
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -491.081222848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4067 1.5928 -0.4964 2.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0716 -65.6226 -60.0035 4.7259 6.1380 -4.0242

JOB |

Energies

Energy Value Units
SCF Done: -491.081235145 Eh
Zero-point correction 0.053015 Eh
Thermal correction to Energy 0.060353 Eh
Thermal correction to Enthalpy 0.061297 Eh
Thermal correction to Gibbs Free Energy 0.020152 Eh
Sum of electronic and zero-point Energies -491.028220 Eh
Sum of electronic and thermal Energies -491.020882 Eh
Sum of electronic and thermal Enthalpies -491.019938 Eh
Sum of electronic and thermal Free Energies -491.061083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9673 1.8003 -1.9229 3.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9423 -65.5358 -57.8491 -1.3311 1.0399 -0.6004

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