GENERAL INFO

Title: 000069361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -365.921029263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4918 -2.3262 0.7323 2.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4846 -54.3116 -50.5566 5.7680 2.5239 -3.2935

JOB |

Energies

Energy Value Units
SCF Done: -365.921049348 Eh
Zero-point correction 0.181519 Eh
Thermal correction to Energy 0.191202 Eh
Thermal correction to Enthalpy 0.192146 Eh
Thermal correction to Gibbs Free Energy 0.147659 Eh
Sum of electronic and zero-point Energies -365.739530 Eh
Sum of electronic and thermal Energies -365.729848 Eh
Sum of electronic and thermal Enthalpies -365.728903 Eh
Sum of electronic and thermal Free Energies -365.773390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4342 -2.2688 0.9233 2.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2609 -55.1153 -50.1013 5.8391 1.9296 -2.8690

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