GENERAL INFO

Title: 000025188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -266.271894507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6684 1.4834 -0.0006 4.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5451 -37.9340 -32.2069 1.1793 0.0012 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -266.271892913 Eh
Zero-point correction 0.051793 Eh
Thermal correction to Energy 0.056761 Eh
Thermal correction to Enthalpy 0.057706 Eh
Thermal correction to Gibbs Free Energy 0.023687 Eh
Sum of electronic and zero-point Energies -266.220100 Eh
Sum of electronic and thermal Energies -266.215131 Eh
Sum of electronic and thermal Enthalpies -266.214187 Eh
Sum of electronic and thermal Free Energies -266.248206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8277 -1.5511 -0.0004 5.0708

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9330 -37.9040 -32.2069 1.0675 -0.0010 -0.0025

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