GENERAL INFO

Title: 000092286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60099
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: -269.236815743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.2926 -0.0007 0.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1822 -28.7679 -34.2734 0.0110 4.9083 -0.0117

JOB |

Energies

Energy Value Units
SCF Done: -269.236788409 Eh
Zero-point correction 0.109088 Eh
Thermal correction to Energy 0.115615 Eh
Thermal correction to Enthalpy 0.116559 Eh
Thermal correction to Gibbs Free Energy 0.080186 Eh
Sum of electronic and zero-point Energies -269.127700 Eh
Sum of electronic and thermal Energies -269.121174 Eh
Sum of electronic and thermal Enthalpies -269.120230 Eh
Sum of electronic and thermal Free Energies -269.156602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.2925 0.0001 0.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2980 -28.8016 -35.1575 0.0004 4.4377 -0.0003

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