GENERAL INFO

Title: 000000045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -492.285921289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3574 3.0729 -0.3098 3.1091

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3963 -44.6887 -49.8740 0.5841 -0.7106 -1.9832

JOB |

Energies

Energy Value Units
SCF Done: -492.285938679 Eh
Zero-point correction 0.077244 Eh
Thermal correction to Energy 0.085639 Eh
Thermal correction to Enthalpy 0.086583 Eh
Thermal correction to Gibbs Free Energy 0.042946 Eh
Sum of electronic and zero-point Energies -492.208695 Eh
Sum of electronic and thermal Energies -492.200300 Eh
Sum of electronic and thermal Enthalpies -492.199355 Eh
Sum of electronic and thermal Free Energies -492.242993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0777 -3.1036 -0.1697 3.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6509 -44.0071 -50.4109 -1.2001 0.1157 -1.4424

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