GENERAL INFO

Title: 000245734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2
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: -655.266323787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8996 0.4753 0.4497 2.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8896 -95.8390 -97.9337 -5.2337 -0.8714 -3.6706

JOB |

Energies

Energy Value Units
SCF Done: -655.266299837 Eh
Zero-point correction 0.333695 Eh
Thermal correction to Energy 0.349929 Eh
Thermal correction to Enthalpy 0.350873 Eh
Thermal correction to Gibbs Free Energy 0.288773 Eh
Sum of electronic and zero-point Energies -654.932605 Eh
Sum of electronic and thermal Energies -654.916371 Eh
Sum of electronic and thermal Enthalpies -654.915427 Eh
Sum of electronic and thermal Free Energies -654.977527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8972 0.3415 0.5669 2.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7048 -94.5631 -99.3525 -4.6717 -2.1701 -2.8935

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