GENERAL INFO

Title: 000123234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91478
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: -269.144041092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9181 -0.0923 -0.7792 1.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7881 -32.5311 -30.7855 -1.7771 -2.9686 0.1761

JOB |

Energies

Energy Value Units
SCF Done: -269.144040319 Eh
Zero-point correction 0.108427 Eh
Thermal correction to Energy 0.115792 Eh
Thermal correction to Enthalpy 0.116736 Eh
Thermal correction to Gibbs Free Energy 0.076780 Eh
Sum of electronic and zero-point Energies -269.035613 Eh
Sum of electronic and thermal Energies -269.028249 Eh
Sum of electronic and thermal Enthalpies -269.027304 Eh
Sum of electronic and thermal Free Energies -269.067261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8786 0.1178 0.8202 1.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6296 -32.4111 -31.2382 2.0111 2.7329 0.2661

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