GENERAL INFO

Title: 000056601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 2 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: -498.830828388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1319 -1.6274 0.2694 7.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.0688 -63.4033 -62.5181 -6.5765 0.0151 -5.5557

JOB |

Energies

Energy Value Units
SCF Done: -498.830807045 Eh
Zero-point correction 0.247463 Eh
Thermal correction to Energy 0.260809 Eh
Thermal correction to Enthalpy 0.261753 Eh
Thermal correction to Gibbs Free Energy 0.208149 Eh
Sum of electronic and zero-point Energies -498.583344 Eh
Sum of electronic and thermal Energies -498.569998 Eh
Sum of electronic and thermal Enthalpies -498.569054 Eh
Sum of electronic and thermal Free Energies -498.622658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6662 -1.5254 -0.5290 4.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.2917 -68.0124 -59.7633 1.3570 1.2355 3.6262

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