GENERAL INFO

Title: 000171518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 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: -265.552566987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2139 1.1566 0.0012 3.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3186 -29.3412 -28.4688 2.0865 -0.0007 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -265.552567145 Eh
Zero-point correction 0.040662 Eh
Thermal correction to Energy 0.045400 Eh
Thermal correction to Enthalpy 0.046344 Eh
Thermal correction to Gibbs Free Energy 0.013254 Eh
Sum of electronic and zero-point Energies -265.511905 Eh
Sum of electronic and thermal Energies -265.507167 Eh
Sum of electronic and thermal Enthalpies -265.506223 Eh
Sum of electronic and thermal Free Energies -265.539313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2206 -1.1380 0.0012 3.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4145 -29.3268 -28.4688 2.1079 0.0007 0.0019

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