GENERAL INFO

Title: 000222308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N2
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: -658.834891161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8064 2.6226 -1.0434 4.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1021 -104.0799 -100.1531 -21.5919 6.4794 1.8630

JOB |

Energies

Energy Value Units
SCF Done: -658.834890715 Eh
Zero-point correction 0.396136 Eh
Thermal correction to Energy 0.417324 Eh
Thermal correction to Enthalpy 0.418268 Eh
Thermal correction to Gibbs Free Energy 0.342597 Eh
Sum of electronic and zero-point Energies -658.438755 Eh
Sum of electronic and thermal Energies -658.417567 Eh
Sum of electronic and thermal Enthalpies -658.416623 Eh
Sum of electronic and thermal Free Energies -658.492294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7920 2.6352 1.0639 4.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9594 -104.3486 -100.2070 22.6070 6.9848 -1.9768

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