GENERAL INFO

Title: 000097401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63071
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: -479.106618341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3235 -0.5298 -1.9499 2.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4802 -60.2715 -60.3525 -5.1543 1.1766 -2.3025

JOB |

Energies

Energy Value Units
SCF Done: -479.106553676 Eh
Zero-point correction 0.192325 Eh
Thermal correction to Energy 0.204425 Eh
Thermal correction to Enthalpy 0.205369 Eh
Thermal correction to Gibbs Free Energy 0.153130 Eh
Sum of electronic and zero-point Energies -478.914229 Eh
Sum of electronic and thermal Energies -478.902129 Eh
Sum of electronic and thermal Enthalpies -478.901185 Eh
Sum of electronic and thermal Free Energies -478.953424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4004 0.2041 -1.9965 2.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5164 -60.6010 -60.9743 -5.0059 -0.7046 2.2790

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