GENERAL INFO

Title: 000044856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -636.123122223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9834 -1.1814 -0.4307 1.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9678 -88.2842 -86.0093 2.8160 5.4218 -3.4536

JOB |

Energies

Energy Value Units
SCF Done: -636.123075832 Eh
Zero-point correction 0.307464 Eh
Thermal correction to Energy 0.323309 Eh
Thermal correction to Enthalpy 0.324253 Eh
Thermal correction to Gibbs Free Energy 0.261706 Eh
Sum of electronic and zero-point Energies -635.815612 Eh
Sum of electronic and thermal Energies -635.799767 Eh
Sum of electronic and thermal Enthalpies -635.798823 Eh
Sum of electronic and thermal Free Energies -635.861369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9574 1.1674 -0.5189 1.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6370 -88.0037 -86.6889 2.3387 -5.3150 3.7080

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