GENERAL INFO

Title: 000000180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 O 1
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: -192.889054156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 3.3028 -0.0030 3.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2788 -28.6600 -24.0611 0.0010 0.0000 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -192.889054156 Eh
Zero-point correction 0.081816 Eh
Thermal correction to Energy 0.086459 Eh
Thermal correction to Enthalpy 0.087403 Eh
Thermal correction to Gibbs Free Energy 0.054779 Eh
Sum of electronic and zero-point Energies -192.807239 Eh
Sum of electronic and thermal Energies -192.802595 Eh
Sum of electronic and thermal Enthalpies -192.801651 Eh
Sum of electronic and thermal Free Energies -192.834275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.3028 0.0009 3.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2788 -29.0999 -24.0611 0.0000 0.0000 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License