GENERAL INFO

Title: 000043506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -562.310452784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.3282 0.0128 0.5905 17.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
6.5871 -73.5277 -81.4146 -0.0670 1.2239 -0.0183

JOB |

Energies

Energy Value Units
SCF Done: -562.310447858 Eh
Zero-point correction 0.323994 Eh
Thermal correction to Energy 0.338806 Eh
Thermal correction to Enthalpy 0.339751 Eh
Thermal correction to Gibbs Free Energy 0.279689 Eh
Sum of electronic and zero-point Energies -561.986454 Eh
Sum of electronic and thermal Energies -561.971641 Eh
Sum of electronic and thermal Enthalpies -561.970697 Eh
Sum of electronic and thermal Free Energies -562.030759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8593 0.0136 0.8258 15.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.4791 -73.5281 -81.4287 -0.0436 0.2899 -0.0615

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