GENERAL INFO

Title: 000002310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -517.226332499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9009 0.9061 -0.6654 4.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0330 -81.5817 -64.2558 -3.4392 0.1792 0.3432

JOB |

Energies

Energy Value Units
SCF Done: -517.226329157 Eh
Zero-point correction 0.201008 Eh
Thermal correction to Energy 0.212317 Eh
Thermal correction to Enthalpy 0.213261 Eh
Thermal correction to Gibbs Free Energy 0.164345 Eh
Sum of electronic and zero-point Energies -517.025321 Eh
Sum of electronic and thermal Energies -517.014012 Eh
Sum of electronic and thermal Enthalpies -517.013068 Eh
Sum of electronic and thermal Free Energies -517.061984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9126 -0.8823 -0.6279 4.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6698 -81.6516 -64.2269 -3.2442 -0.2137 -0.1887

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