GENERAL INFO

Title: 000080308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50716
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: -249.351912758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2709 1.8196 1.2957 3.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8594 -33.5475 -30.2332 -1.3713 -1.9990 -0.0231

JOB |

Energies

Energy Value Units
SCF Done: -249.351920020 Eh
Zero-point correction 0.122344 Eh
Thermal correction to Energy 0.129290 Eh
Thermal correction to Enthalpy 0.130234 Eh
Thermal correction to Gibbs Free Energy 0.092568 Eh
Sum of electronic and zero-point Energies -249.229576 Eh
Sum of electronic and thermal Energies -249.222630 Eh
Sum of electronic and thermal Enthalpies -249.221686 Eh
Sum of electronic and thermal Free Energies -249.259352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2146 1.8609 1.3341 3.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7879 -33.8320 -30.4137 -1.4864 -2.1723 -0.3162

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