GENERAL INFO

Title: 000110737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88878
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: -517.158519718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7212 0.3632 1.1936 2.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3216 -61.8514 -63.1700 -4.0349 2.3825 -5.6383

JOB |

Energies

Energy Value Units
SCF Done: -517.158591703 Eh
Zero-point correction 0.202100 Eh
Thermal correction to Energy 0.212319 Eh
Thermal correction to Enthalpy 0.213263 Eh
Thermal correction to Gibbs Free Energy 0.166967 Eh
Sum of electronic and zero-point Energies -516.956492 Eh
Sum of electronic and thermal Energies -516.946273 Eh
Sum of electronic and thermal Enthalpies -516.945329 Eh
Sum of electronic and thermal Free Energies -516.991625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7710 0.3736 -1.0702 2.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5845 -62.1282 -62.9908 3.9811 3.1257 5.5166

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