GENERAL INFO

Title: 000091109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 1 O 3
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: -750.509719692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9566 1.8783 -0.0036 3.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7127 -99.6970 -102.1480 -0.1264 5.0916 0.7852

JOB |

Energies

Energy Value Units
SCF Done: -750.509696931 Eh
Zero-point correction 0.334829 Eh
Thermal correction to Energy 0.355256 Eh
Thermal correction to Enthalpy 0.356200 Eh
Thermal correction to Gibbs Free Energy 0.282488 Eh
Sum of electronic and zero-point Energies -750.174868 Eh
Sum of electronic and thermal Energies -750.154441 Eh
Sum of electronic and thermal Enthalpies -750.153497 Eh
Sum of electronic and thermal Free Energies -750.227209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9781 -1.7984 -0.4091 3.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1819 -99.3021 -102.8692 0.8031 -3.9055 -0.3216

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