GENERAL INFO

Title: 000006584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3526
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: -268.040990929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5889 1.7315 -0.0004 1.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1772 -35.4127 -29.2152 2.6782 -0.0004 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -268.040997979 Eh
Zero-point correction 0.086990 Eh
Thermal correction to Energy 0.092561 Eh
Thermal correction to Enthalpy 0.093506 Eh
Thermal correction to Gibbs Free Energy 0.058160 Eh
Sum of electronic and zero-point Energies -267.954008 Eh
Sum of electronic and thermal Energies -267.948437 Eh
Sum of electronic and thermal Enthalpies -267.947492 Eh
Sum of electronic and thermal Free Energies -267.982838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4603 -1.7701 0.0004 1.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8818 -35.8355 -29.2153 -1.8263 0.0004 -0.0004

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