GENERAL INFO

Title: 000144324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -621.959599518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0738 1.0836 0.6336 1.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9036 -98.7951 -98.2852 -1.1640 1.7354 -1.3622

JOB |

Energies

Energy Value Units
SCF Done: -621.959497011 Eh
Zero-point correction 0.409601 Eh
Thermal correction to Energy 0.429727 Eh
Thermal correction to Enthalpy 0.430671 Eh
Thermal correction to Gibbs Free Energy 0.361303 Eh
Sum of electronic and zero-point Energies -621.549896 Eh
Sum of electronic and thermal Energies -621.529770 Eh
Sum of electronic and thermal Enthalpies -621.528826 Eh
Sum of electronic and thermal Free Energies -621.598194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2552 -1.1161 -0.5203 1.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7806 -99.2871 -97.8937 0.8854 -1.9829 -1.0465

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