GENERAL INFO

Title: 000151417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -441.079309097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6512 1.1884 1.1889 2.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1342 -57.6780 -55.7216 3.5519 5.0938 0.8610

JOB |

Energies

Energy Value Units
SCF Done: -441.079316767 Eh
Zero-point correction 0.186195 Eh
Thermal correction to Energy 0.197946 Eh
Thermal correction to Enthalpy 0.198890 Eh
Thermal correction to Gibbs Free Energy 0.149168 Eh
Sum of electronic and zero-point Energies -440.893122 Eh
Sum of electronic and thermal Energies -440.881371 Eh
Sum of electronic and thermal Enthalpies -440.880427 Eh
Sum of electronic and thermal Free Energies -440.930149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5825 1.2555 1.2128 2.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6799 -58.0295 -55.8686 3.0978 5.1147 0.5284

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