GENERAL INFO

Title: 000261184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO2
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: -517.155346607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2965 3.6501 0.4266 4.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3694 -68.5315 -61.4669 1.3895 -0.2614 -0.7220

JOB |

Energies

Energy Value Units
SCF Done: -517.155349676 Eh
Zero-point correction 0.204718 Eh
Thermal correction to Energy 0.213479 Eh
Thermal correction to Enthalpy 0.214424 Eh
Thermal correction to Gibbs Free Energy 0.171738 Eh
Sum of electronic and zero-point Energies -516.950632 Eh
Sum of electronic and thermal Energies -516.941870 Eh
Sum of electronic and thermal Enthalpies -516.940926 Eh
Sum of electronic and thermal Free Energies -516.983612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4094 4.0676 0.5033 4.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4621 -69.1009 -61.5680 2.3617 -0.7549 -0.8203

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