GENERAL INFO

Title: 000193036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -561.095896325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2890 -1.7564 -0.1464 2.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8067 -77.4104 -69.7999 3.3867 2.0362 0.5300

JOB |

Energies

Energy Value Units
SCF Done: -561.095892197 Eh
Zero-point correction 0.299786 Eh
Thermal correction to Energy 0.314910 Eh
Thermal correction to Enthalpy 0.315854 Eh
Thermal correction to Gibbs Free Energy 0.257724 Eh
Sum of electronic and zero-point Energies -560.796107 Eh
Sum of electronic and thermal Energies -560.780982 Eh
Sum of electronic and thermal Enthalpies -560.780038 Eh
Sum of electronic and thermal Free Energies -560.838168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5990 -0.3796 1.6085 1.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8673 -70.5900 -76.9092 0.3793 2.7270 2.1940

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