GENERAL INFO

Title: 000200863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -518.718710902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2025 1.9405 2.8695 7.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8378 -55.2290 -55.4498 4.7580 6.5586 -1.8948

JOB |

Energies

Energy Value Units
SCF Done: -518.718672460 Eh
Zero-point correction 0.237530 Eh
Thermal correction to Energy 0.249254 Eh
Thermal correction to Enthalpy 0.250198 Eh
Thermal correction to Gibbs Free Energy 0.200346 Eh
Sum of electronic and zero-point Energies -518.481143 Eh
Sum of electronic and thermal Energies -518.469419 Eh
Sum of electronic and thermal Enthalpies -518.468475 Eh
Sum of electronic and thermal Free Energies -518.518326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6319 -1.0115 -3.4345 7.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0073 -54.2649 -56.7176 -2.7774 -8.1021 -1.8100

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