GENERAL INFO

Title: 000105349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86806
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: -343.191732668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0448 0.2644 -0.0001 1.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4042 -42.1735 -34.6588 -3.5078 -0.0012 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -343.191733849 Eh
Zero-point correction 0.092239 Eh
Thermal correction to Energy 0.099090 Eh
Thermal correction to Enthalpy 0.100034 Eh
Thermal correction to Gibbs Free Energy 0.061074 Eh
Sum of electronic and zero-point Energies -343.099495 Eh
Sum of electronic and thermal Energies -343.092644 Eh
Sum of electronic and thermal Enthalpies -343.091700 Eh
Sum of electronic and thermal Free Energies -343.130660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0493 0.2456 0.0001 1.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3906 -42.2866 -34.6589 3.2082 -0.0011 0.0001

Report data Creative Commons License
This HTML file Creative Commons License