GENERAL INFO

Title: 000001031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 O 1
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: -194.075701538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6527 -0.3774 1.3443 2.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7428 -25.3613 -24.8973 -1.4217 3.2220 -1.3355

JOB |

Energies

Energy Value Units
SCF Done: -194.075707962 Eh
Zero-point correction 0.106236 Eh
Thermal correction to Energy 0.111849 Eh
Thermal correction to Enthalpy 0.112793 Eh
Thermal correction to Gibbs Free Energy 0.078347 Eh
Sum of electronic and zero-point Energies -193.969472 Eh
Sum of electronic and thermal Energies -193.963859 Eh
Sum of electronic and thermal Enthalpies -193.962915 Eh
Sum of electronic and thermal Free Energies -193.997361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6192 0.5168 1.3389 2.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6159 -25.1973 -25.3078 -1.8160 -3.2789 1.2538

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