GENERAL INFO

Title: 000138559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72005
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: -249.295230501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4486 -0.2407 -0.4701 0.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1532 -30.1875 -34.4403 -0.7745 1.3302 -1.4794

JOB |

Energies

Energy Value Units
SCF Done: -249.295232781 Eh
Zero-point correction 0.120507 Eh
Thermal correction to Energy 0.127555 Eh
Thermal correction to Enthalpy 0.128499 Eh
Thermal correction to Gibbs Free Energy 0.089879 Eh
Sum of electronic and zero-point Energies -249.174726 Eh
Sum of electronic and thermal Energies -249.167678 Eh
Sum of electronic and thermal Enthalpies -249.166734 Eh
Sum of electronic and thermal Free Energies -249.205354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4522 0.0349 -0.5238 0.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7380 -30.1157 -34.8672 -0.0228 0.9493 0.0288

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