GENERAL INFO

Title: 000195837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118471
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: -517.158181761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6333 -0.8392 0.7826 1.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8535 -60.2709 -68.4298 5.8470 0.3433 -0.7360

JOB |

Energies

Energy Value Units
SCF Done: -517.158169233 Eh
Zero-point correction 0.200668 Eh
Thermal correction to Energy 0.212097 Eh
Thermal correction to Enthalpy 0.213041 Eh
Thermal correction to Gibbs Free Energy 0.161829 Eh
Sum of electronic and zero-point Energies -516.957501 Eh
Sum of electronic and thermal Energies -516.946072 Eh
Sum of electronic and thermal Enthalpies -516.945128 Eh
Sum of electronic and thermal Free Energies -516.996341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4883 -1.0096 0.8657 1.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2464 -61.8653 -68.4771 7.1766 -0.0118 -0.4605

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