GENERAL INFO

Title: 000010442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7590
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: -269.206715855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7332 -1.7370 1.2404 2.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4884 -30.5847 -30.3770 -5.9163 -3.8845 1.6976

JOB |

Energies

Energy Value Units
SCF Done: -269.206704034 Eh
Zero-point correction 0.110476 Eh
Thermal correction to Energy 0.117195 Eh
Thermal correction to Enthalpy 0.118139 Eh
Thermal correction to Gibbs Free Energy 0.080342 Eh
Sum of electronic and zero-point Energies -269.096228 Eh
Sum of electronic and thermal Energies -269.089509 Eh
Sum of electronic and thermal Enthalpies -269.088565 Eh
Sum of electronic and thermal Free Energies -269.126362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7539 1.6157 1.3684 2.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2309 -30.6430 -30.7260 -6.2092 3.6090 -1.6211

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