GENERAL INFO

Title: 000115197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93922
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: -267.935545859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5336 0.0284 0.0001 3.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8125 -28.2352 -30.8795 0.0528 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -267.935547659 Eh
Zero-point correction 0.085884 Eh
Thermal correction to Energy 0.091717 Eh
Thermal correction to Enthalpy 0.092662 Eh
Thermal correction to Gibbs Free Energy 0.057412 Eh
Sum of electronic and zero-point Energies -267.849664 Eh
Sum of electronic and thermal Energies -267.843830 Eh
Sum of electronic and thermal Enthalpies -267.842886 Eh
Sum of electronic and thermal Free Energies -267.878135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5320 0.1106 0.0001 3.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1929 -28.2403 -30.8795 0.1532 0.0000 0.0000

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