GENERAL INFO

Title: 000137779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 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: -190.388028906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1798 -0.0012 0.0013 4.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6260 -19.5892 -22.7553 -0.0018 -0.0008 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -190.388028905 Eh
Zero-point correction 0.036348 Eh
Thermal correction to Energy 0.040065 Eh
Thermal correction to Enthalpy 0.041009 Eh
Thermal correction to Gibbs Free Energy 0.010893 Eh
Sum of electronic and zero-point Energies -190.351681 Eh
Sum of electronic and thermal Energies -190.347964 Eh
Sum of electronic and thermal Enthalpies -190.347020 Eh
Sum of electronic and thermal Free Energies -190.377136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1798 0.0000 0.0002 4.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3709 -19.5892 -22.7553 0.0000 0.0007 0.0000

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