GENERAL INFO

Title: 000088129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -519.541901714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.1849 -2.6508 3.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5183 -74.1217 -68.2374 -0.0550 -0.0849 -0.5314

JOB |

Energies

Energy Value Units
SCF Done: -519.541908761 Eh
Zero-point correction 0.242788 Eh
Thermal correction to Energy 0.257016 Eh
Thermal correction to Enthalpy 0.257960 Eh
Thermal correction to Gibbs Free Energy 0.201054 Eh
Sum of electronic and zero-point Energies -519.299120 Eh
Sum of electronic and thermal Energies -519.284893 Eh
Sum of electronic and thermal Enthalpies -519.283949 Eh
Sum of electronic and thermal Free Energies -519.340855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -2.0028 -2.7909 3.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5186 -73.9856 -68.9078 -0.0049 0.0038 -1.0980

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