GENERAL INFO

Title: 000222162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130146
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: -517.172434926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8159 -0.8205 1.8483 2.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6239 -65.0728 -69.7241 4.8895 -4.1035 -3.6298

JOB |

Energies

Energy Value Units
SCF Done: -517.172436697 Eh
Zero-point correction 0.201208 Eh
Thermal correction to Energy 0.212487 Eh
Thermal correction to Enthalpy 0.213431 Eh
Thermal correction to Gibbs Free Energy 0.163953 Eh
Sum of electronic and zero-point Energies -516.971229 Eh
Sum of electronic and thermal Energies -516.959950 Eh
Sum of electronic and thermal Enthalpies -516.959006 Eh
Sum of electronic and thermal Free Energies -517.008484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8683 -0.8212 1.7950 2.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6000 -65.2784 -69.0309 4.6422 -4.1290 -3.8814

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