GENERAL INFO

Title: 000068152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 O 3
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: -343.184310486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7231 -0.5562 1.2168 1.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5624 -38.2948 -36.1346 -2.2028 -3.5551 -3.7884

JOB |

Energies

Energy Value Units
SCF Done: -343.184307459 Eh
Zero-point correction 0.091973 Eh
Thermal correction to Energy 0.098946 Eh
Thermal correction to Enthalpy 0.099890 Eh
Thermal correction to Gibbs Free Energy 0.060490 Eh
Sum of electronic and zero-point Energies -343.092334 Eh
Sum of electronic and thermal Energies -343.085361 Eh
Sum of electronic and thermal Enthalpies -343.084417 Eh
Sum of electronic and thermal Free Energies -343.123817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7370 -0.4858 -1.2385 1.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7210 -38.5928 -35.7826 2.6112 -3.3862 3.5924

Report data Creative Commons License
This HTML file Creative Commons License