GENERAL INFO

Title: 000118136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -716.193565992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5055 -3.3994 1.4962 14.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6982 -81.2773 -97.3618 14.6026 -5.6837 2.6875

JOB |

Energies

Energy Value Units
SCF Done: -716.193528887 Eh
Zero-point correction 0.396713 Eh
Thermal correction to Energy 0.416753 Eh
Thermal correction to Enthalpy 0.417697 Eh
Thermal correction to Gibbs Free Energy 0.346534 Eh
Sum of electronic and zero-point Energies -715.796816 Eh
Sum of electronic and thermal Energies -715.776776 Eh
Sum of electronic and thermal Enthalpies -715.775831 Eh
Sum of electronic and thermal Free Energies -715.846994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7180 -2.7772 -1.7590 15.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.2267 -81.7400 -97.7018 -12.4250 -6.9035 -1.5324

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