GENERAL INFO

Title: 000007847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 O 1
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: -191.654657545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6053 0.7324 0.0013 3.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1288 -21.0839 -25.1814 -0.8662 -0.0052 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -191.654657657 Eh
Zero-point correction 0.059942 Eh
Thermal correction to Energy 0.064338 Eh
Thermal correction to Enthalpy 0.065283 Eh
Thermal correction to Gibbs Free Energy 0.033608 Eh
Sum of electronic and zero-point Energies -191.594716 Eh
Sum of electronic and thermal Energies -191.590319 Eh
Sum of electronic and thermal Enthalpies -191.589375 Eh
Sum of electronic and thermal Free Energies -191.621050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6095 0.7116 -0.0010 3.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3133 -21.0963 -25.1814 0.9049 -0.0056 0.0014

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