GENERAL INFO

Title: 000022560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -479.034686801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9049 1.7200 1.4844 5.4055

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8352 -61.8095 -61.2229 5.0507 2.9429 -1.3281

JOB |

Energies

Energy Value Units
SCF Done: -479.034692829 Eh
Zero-point correction 0.192041 Eh
Thermal correction to Energy 0.204068 Eh
Thermal correction to Enthalpy 0.205012 Eh
Thermal correction to Gibbs Free Energy 0.151803 Eh
Sum of electronic and zero-point Energies -478.842652 Eh
Sum of electronic and thermal Energies -478.830625 Eh
Sum of electronic and thermal Enthalpies -478.829681 Eh
Sum of electronic and thermal Free Energies -478.882890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7891 2.3329 0.9172 5.4055

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8917 -63.3992 -60.4679 6.5143 1.1868 -0.8896

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