GENERAL INFO

Title: 000179028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -639.241707448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7234 0.9564 0.2415 1.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3218 -96.5553 -99.1165 -0.2802 -1.1742 2.4061

JOB |

Energies

Energy Value Units
SCF Done: -639.241554283 Eh
Zero-point correction 0.345841 Eh
Thermal correction to Energy 0.361844 Eh
Thermal correction to Enthalpy 0.362788 Eh
Thermal correction to Gibbs Free Energy 0.300676 Eh
Sum of electronic and zero-point Energies -638.895714 Eh
Sum of electronic and thermal Energies -638.879710 Eh
Sum of electronic and thermal Enthalpies -638.878766 Eh
Sum of electronic and thermal Free Energies -638.940878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7314 -0.9607 -0.1943 1.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5902 -96.2983 -99.3463 0.1484 1.2170 2.2614

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