GENERAL INFO

Title: 000087835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56893
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): 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: -442.221539195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0941 0.4378 -0.3717 0.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8246 -55.3348 -58.1219 -1.3347 -0.9020 -2.9172

JOB |

Energies

Energy Value Units
SCF Done: -442.221565814 Eh
Zero-point correction 0.207723 Eh
Thermal correction to Energy 0.220143 Eh
Thermal correction to Enthalpy 0.221087 Eh
Thermal correction to Gibbs Free Energy 0.168858 Eh
Sum of electronic and zero-point Energies -442.013843 Eh
Sum of electronic and thermal Energies -442.001423 Eh
Sum of electronic and thermal Enthalpies -442.000479 Eh
Sum of electronic and thermal Free Energies -442.052707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1224 -0.4457 0.3544 0.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6586 -55.2564 -58.3900 0.9805 0.7208 -2.8413

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