GENERAL INFO

Title: 000134919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70235
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: -269.229388309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2328 0.0605 -0.1914 0.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6572 -36.6708 -28.4477 1.6646 -1.2860 2.7519

JOB |

Energies

Energy Value Units
SCF Done: -269.229383936 Eh
Zero-point correction 0.110440 Eh
Thermal correction to Energy 0.116832 Eh
Thermal correction to Enthalpy 0.117777 Eh
Thermal correction to Gibbs Free Energy 0.081111 Eh
Sum of electronic and zero-point Energies -269.118944 Eh
Sum of electronic and thermal Energies -269.112551 Eh
Sum of electronic and thermal Enthalpies -269.111607 Eh
Sum of electronic and thermal Free Energies -269.148273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2346 -0.0506 -0.1921 0.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6485 -36.3844 -28.7561 1.5545 1.3576 -3.1620

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