GENERAL INFO

Title: 000035998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -563.154577917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3444 -0.5886 0.9959 1.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8201 -88.8455 -87.7618 -3.0403 5.2635 2.2089

JOB |

Energies

Energy Value Units
SCF Done: -563.154556583 Eh
Zero-point correction 0.338126 Eh
Thermal correction to Energy 0.351257 Eh
Thermal correction to Enthalpy 0.352201 Eh
Thermal correction to Gibbs Free Energy 0.298634 Eh
Sum of electronic and zero-point Energies -562.816431 Eh
Sum of electronic and thermal Energies -562.803300 Eh
Sum of electronic and thermal Enthalpies -562.802356 Eh
Sum of electronic and thermal Free Energies -562.855923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3623 0.5091 -1.0326 1.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7004 -88.5668 -88.2431 2.5022 -5.2826 2.3570

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