GENERAL INFO

Title: 000138198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70380
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: -267.944336714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7985 -3.7085 -0.5381 3.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0485 -32.6525 -29.8111 1.2886 0.6377 -0.8371

JOB |

Energies

Energy Value Units
SCF Done: -267.944323234 Eh
Zero-point correction 0.089120 Eh
Thermal correction to Energy 0.093936 Eh
Thermal correction to Enthalpy 0.094880 Eh
Thermal correction to Gibbs Free Energy 0.061235 Eh
Sum of electronic and zero-point Energies -267.855203 Eh
Sum of electronic and thermal Energies -267.850388 Eh
Sum of electronic and thermal Enthalpies -267.849444 Eh
Sum of electronic and thermal Free Energies -267.883088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 3.8315 0.0129 3.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8269 -33.3550 -29.5474 -0.0054 -0.6015 -0.0036

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