GENERAL INFO

Title: 000134479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 1
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: -443.252903637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0649 3.5823 -1.5631 3.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1367 -62.5972 -62.4786 9.8006 -2.7912 1.0109

JOB |

Energies

Energy Value Units
SCF Done: -443.252883734 Eh
Zero-point correction 0.221718 Eh
Thermal correction to Energy 0.232056 Eh
Thermal correction to Enthalpy 0.233000 Eh
Thermal correction to Gibbs Free Energy 0.184969 Eh
Sum of electronic and zero-point Energies -443.031165 Eh
Sum of electronic and thermal Energies -443.020828 Eh
Sum of electronic and thermal Enthalpies -443.019884 Eh
Sum of electronic and thermal Free Energies -443.067914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1708 3.5492 1.6297 3.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5967 -63.1073 -62.6864 -9.5924 -2.8769 -1.3279

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