GENERAL INFO

Title: 000289614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183264
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: -517.152703825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3716 -1.7355 0.9916 2.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6842 -61.1207 -69.9497 -8.8841 1.5092 -1.2315

JOB |

Energies

Energy Value Units
SCF Done: -517.152616257 Eh
Zero-point correction 0.200026 Eh
Thermal correction to Energy 0.211426 Eh
Thermal correction to Enthalpy 0.212370 Eh
Thermal correction to Gibbs Free Energy 0.163581 Eh
Sum of electronic and zero-point Energies -516.952590 Eh
Sum of electronic and thermal Energies -516.941190 Eh
Sum of electronic and thermal Enthalpies -516.940246 Eh
Sum of electronic and thermal Free Energies -516.989035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2671 1.9630 -0.6456 2.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7114 -62.5347 -70.0465 10.0485 0.1241 0.0216

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