GENERAL INFO

Title: 000110857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -442.241710653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4547 3.2754 1.1720 3.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3968 -55.6954 -56.3572 -3.3886 -0.5919 -1.8834

JOB |

Energies

Energy Value Units
SCF Done: -442.241690845 Eh
Zero-point correction 0.210200 Eh
Thermal correction to Energy 0.221895 Eh
Thermal correction to Enthalpy 0.222840 Eh
Thermal correction to Gibbs Free Energy 0.172570 Eh
Sum of electronic and zero-point Energies -442.031491 Eh
Sum of electronic and thermal Energies -442.019795 Eh
Sum of electronic and thermal Enthalpies -442.018851 Eh
Sum of electronic and thermal Free Energies -442.069121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5061 -3.4187 -0.5121 3.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4962 -57.1148 -54.8295 -3.3946 -1.1911 1.2100

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