GENERAL INFO

Title: 000051073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2
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: -617.214216615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1095 -1.6214 -0.3996 1.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7927 -90.9022 -94.3578 4.9561 -0.6619 0.7995

JOB |

Energies

Energy Value Units
SCF Done: -617.214159590 Eh
Zero-point correction 0.326877 Eh
Thermal correction to Energy 0.343293 Eh
Thermal correction to Enthalpy 0.344237 Eh
Thermal correction to Gibbs Free Energy 0.280813 Eh
Sum of electronic and zero-point Energies -616.887283 Eh
Sum of electronic and thermal Energies -616.870866 Eh
Sum of electronic and thermal Enthalpies -616.869922 Eh
Sum of electronic and thermal Free Energies -616.933347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1166 -1.6427 0.2985 1.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8276 -90.8867 -94.4603 -5.1061 -0.8415 -0.6163

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