GENERAL INFO

Title: 000008020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 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: -269.193343207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -0.3498 0.0088 0.3499

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8429 -28.7795 -33.5618 0.1360 5.1165 -0.1189

JOB |

Energies

Energy Value Units
SCF Done: -269.193329076 Eh
Zero-point correction 0.109589 Eh
Thermal correction to Energy 0.116500 Eh
Thermal correction to Enthalpy 0.117445 Eh
Thermal correction to Gibbs Free Energy 0.078865 Eh
Sum of electronic and zero-point Energies -269.083740 Eh
Sum of electronic and thermal Energies -269.076829 Eh
Sum of electronic and thermal Enthalpies -269.075884 Eh
Sum of electronic and thermal Free Energies -269.114464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -0.3498 -0.0007 0.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9220 -28.8147 -34.4856 -0.0051 4.5827 0.0044

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