GENERAL INFO

Title: 000239816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H15NO2
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: -442.224007335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5878 0.8485 1.9257 3.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4967 -65.1994 -50.6016 -5.4682 -5.1301 4.7180

JOB |

Energies

Energy Value Units
SCF Done: -442.223980511 Eh
Zero-point correction 0.209393 Eh
Thermal correction to Energy 0.221460 Eh
Thermal correction to Enthalpy 0.222404 Eh
Thermal correction to Gibbs Free Energy 0.170674 Eh
Sum of electronic and zero-point Energies -442.014588 Eh
Sum of electronic and thermal Energies -442.002520 Eh
Sum of electronic and thermal Enthalpies -442.001576 Eh
Sum of electronic and thermal Free Energies -442.053307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4620 0.7559 -2.1195 3.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8118 -65.5779 -50.9445 5.4783 -5.9855 -3.7085

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