GENERAL INFO

Title: 000001032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -268.053306009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1833 -1.5544 -0.0053 1.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.6432 -35.5812 -29.5141 -1.3341 -0.0121 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -268.053304579 Eh
Zero-point correction 0.087754 Eh
Thermal correction to Energy 0.093706 Eh
Thermal correction to Enthalpy 0.094650 Eh
Thermal correction to Gibbs Free Energy 0.057982 Eh
Sum of electronic and zero-point Energies -267.965551 Eh
Sum of electronic and thermal Energies -267.959599 Eh
Sum of electronic and thermal Enthalpies -267.958655 Eh
Sum of electronic and thermal Free Energies -267.995322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1534 -1.5577 0.0022 1.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7070 -35.5971 -29.5141 1.4966 -0.0107 -0.0136

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