GENERAL INFO

Title: 000000673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 O 2
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: -362.556875573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6099 0.1806 -2.0090 2.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9982 -41.9166 -48.1071 0.5796 1.0979 0.4271

JOB |

Energies

Energy Value Units
SCF Done: -362.556870508 Eh
Zero-point correction 0.131242 Eh
Thermal correction to Energy 0.139599 Eh
Thermal correction to Enthalpy 0.140544 Eh
Thermal correction to Gibbs Free Energy 0.098212 Eh
Sum of electronic and zero-point Energies -362.425629 Eh
Sum of electronic and thermal Energies -362.417271 Eh
Sum of electronic and thermal Enthalpies -362.416327 Eh
Sum of electronic and thermal Free Energies -362.458658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4986 -1.5055 1.3876 2.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9055 -45.3203 -44.9808 -0.4771 0.0691 3.2124

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