GENERAL INFO

Title: 000011164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7420
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: -267.971327008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5833 -1.9271 -0.3453 2.5179

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3089 -29.2753 -28.5751 3.6588 -0.6779 -0.3172

JOB |

Energies

Energy Value Units
SCF Done: -267.971327900 Eh
Zero-point correction 0.087888 Eh
Thermal correction to Energy 0.093386 Eh
Thermal correction to Enthalpy 0.094330 Eh
Thermal correction to Gibbs Free Energy 0.059256 Eh
Sum of electronic and zero-point Energies -267.883440 Eh
Sum of electronic and thermal Energies -267.877942 Eh
Sum of electronic and thermal Enthalpies -267.876998 Eh
Sum of electronic and thermal Free Energies -267.912072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6753 -1.8781 -0.0735 2.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4762 -29.5749 -28.7215 3.9111 -1.8381 0.2353

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