GENERAL INFO

Title: 000079014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -343.150105738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2526 0.5347 -2.5574 2.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5914 -40.0670 -30.3351 -0.8270 0.2768 2.1855

JOB |

Energies

Energy Value Units
SCF Done: -343.150086859 Eh
Zero-point correction 0.091315 Eh
Thermal correction to Energy 0.098030 Eh
Thermal correction to Enthalpy 0.098974 Eh
Thermal correction to Gibbs Free Energy 0.060814 Eh
Sum of electronic and zero-point Energies -343.058772 Eh
Sum of electronic and thermal Energies -343.052057 Eh
Sum of electronic and thermal Enthalpies -343.051113 Eh
Sum of electronic and thermal Free Energies -343.089273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1028 0.0072 2.6228 2.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7288 -38.6744 -31.8634 0.7792 0.0231 -4.1707

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