GENERAL INFO

Title: 000069404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42246
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: -343.162022221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5593 1.1602 1.4388 1.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2443 -36.2100 -33.1160 -5.8683 5.1556 -1.7199

JOB |

Energies

Energy Value Units
SCF Done: -343.162023864 Eh
Zero-point correction 0.091909 Eh
Thermal correction to Energy 0.099005 Eh
Thermal correction to Enthalpy 0.099949 Eh
Thermal correction to Gibbs Free Energy 0.059817 Eh
Sum of electronic and zero-point Energies -343.070114 Eh
Sum of electronic and thermal Energies -343.063019 Eh
Sum of electronic and thermal Enthalpies -343.062075 Eh
Sum of electronic and thermal Free Energies -343.102207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5332 1.0612 1.5225 1.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9565 -36.2656 -33.4678 -6.5176 4.6376 -1.8046

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