GENERAL INFO

Title: 000091563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59005
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: -267.985956251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6318 3.9440 0.0064 4.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1375 -30.3844 -29.5478 -3.9216 -0.0013 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -267.985954881 Eh
Zero-point correction 0.085926 Eh
Thermal correction to Energy 0.092103 Eh
Thermal correction to Enthalpy 0.093047 Eh
Thermal correction to Gibbs Free Energy 0.056257 Eh
Sum of electronic and zero-point Energies -267.900028 Eh
Sum of electronic and thermal Energies -267.893852 Eh
Sum of electronic and thermal Enthalpies -267.892908 Eh
Sum of electronic and thermal Free Energies -267.929698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5965 3.9674 0.0016 4.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5789 -30.6844 -29.5478 -4.3758 0.0029 -0.0009

Report data Creative Commons License
This HTML file Creative Commons License