GENERAL INFO

Title: 000162304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -442.591221769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7993 -2.5896 -1.1923 3.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0686 -44.6448 -50.0079 8.2972 -1.9378 0.0228

JOB |

Energies

Energy Value Units
SCF Done: -442.591254644 Eh
Zero-point correction 0.224465 Eh
Thermal correction to Energy 0.236488 Eh
Thermal correction to Enthalpy 0.237433 Eh
Thermal correction to Gibbs Free Energy 0.186621 Eh
Sum of electronic and zero-point Energies -442.366789 Eh
Sum of electronic and thermal Energies -442.354766 Eh
Sum of electronic and thermal Enthalpies -442.353822 Eh
Sum of electronic and thermal Free Energies -442.404634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7055 2.5546 0.9383 3.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7336 -44.7535 -49.4518 -7.9450 3.7926 -1.0439

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