GENERAL INFO

Title: 000214388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N2
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: -656.463022837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2510 -0.4502 -0.4414 1.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4645 -102.7448 -94.0695 -0.8872 1.0034 -1.2538

JOB |

Energies

Energy Value Units
SCF Done: -656.463020665 Eh
Zero-point correction 0.352426 Eh
Thermal correction to Energy 0.371191 Eh
Thermal correction to Enthalpy 0.372135 Eh
Thermal correction to Gibbs Free Energy 0.304638 Eh
Sum of electronic and zero-point Energies -656.110595 Eh
Sum of electronic and thermal Energies -656.091830 Eh
Sum of electronic and thermal Enthalpies -656.090885 Eh
Sum of electronic and thermal Free Energies -656.158383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2251 -0.5432 -0.4083 1.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0487 -102.6321 -94.2084 0.9805 0.6938 -1.4701

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