GENERAL INFO

Title: 000000215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -248.163475194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0762 -2.0278 -0.0011 2.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4037 -33.9960 -28.0918 5.6169 -0.0368 0.0292

JOB |

Energies

Energy Value Units
SCF Done: -248.163479895 Eh
Zero-point correction 0.098954 Eh
Thermal correction to Energy 0.104860 Eh
Thermal correction to Enthalpy 0.105805 Eh
Thermal correction to Gibbs Free Energy 0.069758 Eh
Sum of electronic and zero-point Energies -248.064526 Eh
Sum of electronic and thermal Energies -248.058619 Eh
Sum of electronic and thermal Enthalpies -248.057675 Eh
Sum of electronic and thermal Free Energies -248.093722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2246 -1.9419 0.0071 2.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6166 -34.8632 -28.0918 -5.4632 -0.0183 -0.0055

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