GENERAL INFO

Title: 000146527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -698.099550151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3687 0.2635 0.7619 0.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7158 -108.2208 -108.3421 -0.7051 -0.2231 0.1347

JOB |

Energies

Energy Value Units
SCF Done: -698.099655161 Eh
Zero-point correction 0.429159 Eh
Thermal correction to Energy 0.447909 Eh
Thermal correction to Enthalpy 0.448853 Eh
Thermal correction to Gibbs Free Energy 0.383104 Eh
Sum of electronic and zero-point Energies -697.670496 Eh
Sum of electronic and thermal Energies -697.651746 Eh
Sum of electronic and thermal Enthalpies -697.650802 Eh
Sum of electronic and thermal Free Energies -697.716551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3624 -0.1114 -0.8002 0.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7595 -108.2194 -108.3320 0.7439 0.3168 0.1556

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