GENERAL INFO

Title: 000023331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -499.838458352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8624 1.0874 -0.1531 8.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.7251 -62.6752 -66.3541 2.1583 0.1759 -3.2397

JOB |

Energies

Energy Value Units
SCF Done: -499.838436938 Eh
Zero-point correction 0.256532 Eh
Thermal correction to Energy 0.269162 Eh
Thermal correction to Enthalpy 0.270107 Eh
Thermal correction to Gibbs Free Energy 0.216719 Eh
Sum of electronic and zero-point Energies -499.581905 Eh
Sum of electronic and thermal Energies -499.569275 Eh
Sum of electronic and thermal Enthalpies -499.568330 Eh
Sum of electronic and thermal Free Energies -499.621717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6007 1.0324 -0.3700 7.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.8596 -60.8981 -68.3214 -1.4414 0.5346 0.0479

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