GENERAL INFO

Title: 000193430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -444.789421661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0857 1.2122 -0.6596 1.3827

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8276 -50.1726 -55.2023 -0.4844 -2.8772 0.0254

JOB |

Energies

Energy Value Units
SCF Done: -444.789392311 Eh
Zero-point correction 0.257226 Eh
Thermal correction to Energy 0.268237 Eh
Thermal correction to Enthalpy 0.269181 Eh
Thermal correction to Gibbs Free Energy 0.221825 Eh
Sum of electronic and zero-point Energies -444.532167 Eh
Sum of electronic and thermal Energies -444.521156 Eh
Sum of electronic and thermal Enthalpies -444.520212 Eh
Sum of electronic and thermal Free Energies -444.567567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3498 0.4140 0.6135 0.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7148 -47.3034 -55.4434 4.7949 -1.8074 0.0385

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