GENERAL INFO

Title: 000025202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 N 2 O 1
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: -695.149380042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.4132 3.4122 0.1741 21.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
54.6497 -97.5797 -90.7652 17.4940 2.2460 -0.8531

JOB |

Energies

Energy Value Units
SCF Done: -695.149313071 Eh
Zero-point correction 0.390170 Eh
Thermal correction to Energy 0.408605 Eh
Thermal correction to Enthalpy 0.409549 Eh
Thermal correction to Gibbs Free Energy 0.341764 Eh
Sum of electronic and zero-point Energies -694.759143 Eh
Sum of electronic and thermal Energies -694.740708 Eh
Sum of electronic and thermal Enthalpies -694.739764 Eh
Sum of electronic and thermal Free Energies -694.807549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.2413 -3.3599 1.5044 20.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
45.7803 -97.7117 -91.5357 -16.0858 2.9000 2.5394

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