GENERAL INFO

Title: 000010406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 29 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: -566.721041856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2544 0.9309 0.3305 1.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3635 -93.0733 -91.3315 1.1403 0.0658 0.2320

JOB |

Energies

Energy Value Units
SCF Done: -566.721088389 Eh
Zero-point correction 0.396458 Eh
Thermal correction to Energy 0.415745 Eh
Thermal correction to Enthalpy 0.416689 Eh
Thermal correction to Gibbs Free Energy 0.347326 Eh
Sum of electronic and zero-point Energies -566.324630 Eh
Sum of electronic and thermal Energies -566.305343 Eh
Sum of electronic and thermal Enthalpies -566.304399 Eh
Sum of electronic and thermal Free Energies -566.373762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2837 0.9219 -0.3331 1.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3163 -93.1051 -91.3284 -1.1117 0.0952 -0.2005

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