GENERAL INFO

Title: 000008769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8499
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: -442.218577368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0982 1.2775 -0.2470 1.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3382 -56.7016 -55.2616 7.6991 -10.6601 -2.3046

JOB |

Energies

Energy Value Units
SCF Done: -442.218576161 Eh
Zero-point correction 0.209753 Eh
Thermal correction to Energy 0.221878 Eh
Thermal correction to Enthalpy 0.222822 Eh
Thermal correction to Gibbs Free Energy 0.170841 Eh
Sum of electronic and zero-point Energies -442.008823 Eh
Sum of electronic and thermal Energies -441.996698 Eh
Sum of electronic and thermal Enthalpies -441.995754 Eh
Sum of electronic and thermal Free Energies -442.047736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1116 1.2814 0.2189 1.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1344 -56.3041 -55.8189 -7.9170 -10.5838 2.2735

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