GENERAL INFO

Title: 000076907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48464
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: -698.118658582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8851 -0.1305 1.3391 1.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2813 -107.4459 -107.1041 -8.6443 -4.3085 -3.5108

JOB |

Energies

Energy Value Units
SCF Done: -698.118702949 Eh
Zero-point correction 0.430500 Eh
Thermal correction to Energy 0.449311 Eh
Thermal correction to Enthalpy 0.450255 Eh
Thermal correction to Gibbs Free Energy 0.385037 Eh
Sum of electronic and zero-point Energies -697.688203 Eh
Sum of electronic and thermal Energies -697.669392 Eh
Sum of electronic and thermal Enthalpies -697.668448 Eh
Sum of electronic and thermal Free Energies -697.733666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9004 -0.1492 1.3268 1.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0502 -107.5159 -107.3061 -8.6631 -4.4989 -3.6450

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