GENERAL INFO

Title: 000115737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -710.124733106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9833 -2.1443 0.2070 2.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2115 -100.1878 -95.3223 -6.2882 2.0762 11.7087

JOB |

Energies

Energy Value Units
SCF Done: -710.124719483 Eh
Zero-point correction 0.287628 Eh
Thermal correction to Energy 0.304784 Eh
Thermal correction to Enthalpy 0.305728 Eh
Thermal correction to Gibbs Free Energy 0.240928 Eh
Sum of electronic and zero-point Energies -709.837092 Eh
Sum of electronic and thermal Energies -709.819935 Eh
Sum of electronic and thermal Enthalpies -709.818991 Eh
Sum of electronic and thermal Free Energies -709.883792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9884 -2.1348 0.2715 2.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4827 -99.4508 -96.0559 -6.5492 2.3375 11.7672

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