GENERAL INFO

Title: 000008086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5566
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: -442.239542313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5376 1.3024 -0.6126 2.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6125 -57.3434 -53.9741 -6.2650 -1.0097 4.3995

JOB |

Energies

Energy Value Units
SCF Done: -442.239531124 Eh
Zero-point correction 0.209591 Eh
Thermal correction to Energy 0.221602 Eh
Thermal correction to Enthalpy 0.222546 Eh
Thermal correction to Gibbs Free Energy 0.171255 Eh
Sum of electronic and zero-point Energies -442.029940 Eh
Sum of electronic and thermal Energies -442.017929 Eh
Sum of electronic and thermal Enthalpies -442.016985 Eh
Sum of electronic and thermal Free Energies -442.068276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5248 1.2835 0.6807 2.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7154 -56.9694 -54.3375 6.2499 -0.7960 -4.4638

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