GENERAL INFO

Title: 000101946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -658.825307275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0452 -0.3928 1.8588 1.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3323 -105.8757 -98.8881 6.4869 0.9762 -1.6572

JOB |

Energies

Energy Value Units
SCF Done: -658.825267761 Eh
Zero-point correction 0.394412 Eh
Thermal correction to Energy 0.414415 Eh
Thermal correction to Enthalpy 0.415360 Eh
Thermal correction to Gibbs Free Energy 0.341692 Eh
Sum of electronic and zero-point Energies -658.430855 Eh
Sum of electronic and thermal Energies -658.410852 Eh
Sum of electronic and thermal Enthalpies -658.409908 Eh
Sum of electronic and thermal Free Energies -658.483575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0115 0.0062 -1.9004 1.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2069 -105.3627 -98.8031 -7.6698 -0.0503 0.0081

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