GENERAL INFO

Title: 000008053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -401.735431780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3106 0.1075 0.6681 3.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5166 -47.9911 -50.2871 -0.3147 -2.0323 -0.2075

JOB |

Energies

Energy Value Units
SCF Done: -401.735420212 Eh
Zero-point correction 0.157616 Eh
Thermal correction to Energy 0.167032 Eh
Thermal correction to Enthalpy 0.167976 Eh
Thermal correction to Gibbs Free Energy 0.122743 Eh
Sum of electronic and zero-point Energies -401.577804 Eh
Sum of electronic and thermal Energies -401.568388 Eh
Sum of electronic and thermal Enthalpies -401.567444 Eh
Sum of electronic and thermal Free Energies -401.612677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3242 0.0359 -0.6047 3.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1174 -47.9725 -50.2301 0.0856 -1.9693 0.0751

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