GENERAL INFO

Title: 000005126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 N 1 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: -249.352832008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6098 -1.4223 -0.5216 1.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4191 -29.9242 -28.2091 0.3112 -5.5260 -0.2690

JOB |

Energies

Energy Value Units
SCF Done: -249.352831304 Eh
Zero-point correction 0.122557 Eh
Thermal correction to Energy 0.129376 Eh
Thermal correction to Enthalpy 0.130320 Eh
Thermal correction to Gibbs Free Energy 0.093008 Eh
Sum of electronic and zero-point Energies -249.230274 Eh
Sum of electronic and thermal Energies -249.223455 Eh
Sum of electronic and thermal Enthalpies -249.222511 Eh
Sum of electronic and thermal Free Energies -249.259823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5998 -1.4175 -0.5458 1.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4696 -29.9667 -29.1037 0.4844 -6.3740 -0.0987

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