GENERAL INFO

Title: 000287555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184774
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: -517.106117361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5140 -1.6316 0.0012 2.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4750 -68.1887 -64.0923 4.5271 -0.0015 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -517.106055021 Eh
Zero-point correction 0.194977 Eh
Thermal correction to Energy 0.208346 Eh
Thermal correction to Enthalpy 0.209291 Eh
Thermal correction to Gibbs Free Energy 0.156382 Eh
Sum of electronic and zero-point Energies -516.911078 Eh
Sum of electronic and thermal Energies -516.897709 Eh
Sum of electronic and thermal Enthalpies -516.896764 Eh
Sum of electronic and thermal Free Energies -516.949673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3728 -1.7518 0.0012 2.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8429 -68.9824 -64.0925 4.3267 -0.0014 0.0013

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