GENERAL INFO

Title: 000207942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -560.759673580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9349 0.6355 0.1128 2.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3285 -80.3912 -88.5842 -1.4112 1.4305 -0.6593

JOB |

Energies

Energy Value Units
SCF Done: -560.759567832 Eh
Zero-point correction 0.287872 Eh
Thermal correction to Energy 0.301725 Eh
Thermal correction to Enthalpy 0.302669 Eh
Thermal correction to Gibbs Free Energy 0.249266 Eh
Sum of electronic and zero-point Energies -560.471696 Eh
Sum of electronic and thermal Energies -560.457843 Eh
Sum of electronic and thermal Enthalpies -560.456899 Eh
Sum of electronic and thermal Free Energies -560.510301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9668 -0.5317 -0.0930 2.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7758 -80.4892 -88.5539 1.3550 -1.5566 -0.5604

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