GENERAL INFO

Title: 000000855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 O 2
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: -268.014166752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0496 2.6829 -0.6456 2.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1003 -30.4150 -29.1550 -2.4366 -0.7822 -1.5704

JOB |

Energies

Energy Value Units
SCF Done: -268.014151471 Eh
Zero-point correction 0.086511 Eh
Thermal correction to Energy 0.092458 Eh
Thermal correction to Enthalpy 0.093402 Eh
Thermal correction to Gibbs Free Energy 0.057606 Eh
Sum of electronic and zero-point Energies -267.927640 Eh
Sum of electronic and thermal Energies -267.921694 Eh
Sum of electronic and thermal Enthalpies -267.920749 Eh
Sum of electronic and thermal Free Energies -267.956545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3031 -2.4862 0.9150 2.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6591 -30.9102 -29.1472 2.7577 0.8465 -1.4112

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