GENERAL INFO

Title: 000000880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -266.804032599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7648 -3.7763 0.0029 4.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4209 -30.8397 -27.5698 1.0226 -0.0043 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -266.804030762 Eh
Zero-point correction 0.063027 Eh
Thermal correction to Energy 0.068805 Eh
Thermal correction to Enthalpy 0.069749 Eh
Thermal correction to Gibbs Free Energy 0.033744 Eh
Sum of electronic and zero-point Energies -266.741004 Eh
Sum of electronic and thermal Energies -266.735226 Eh
Sum of electronic and thermal Enthalpies -266.734282 Eh
Sum of electronic and thermal Free Energies -266.770287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7967 -3.7527 0.0016 4.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7374 -31.1570 -27.5698 0.7001 -0.0035 -0.0024

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