GENERAL INFO

Title: 000259426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2
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: -654.057525518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6014 -0.6184 -0.9465 2.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6751 -93.3241 -97.7400 2.9770 -1.9998 4.8720

JOB |

Energies

Energy Value Units
SCF Done: -654.057498974 Eh
Zero-point correction 0.310871 Eh
Thermal correction to Energy 0.325600 Eh
Thermal correction to Enthalpy 0.326544 Eh
Thermal correction to Gibbs Free Energy 0.268085 Eh
Sum of electronic and zero-point Energies -653.746628 Eh
Sum of electronic and thermal Energies -653.731899 Eh
Sum of electronic and thermal Enthalpies -653.730955 Eh
Sum of electronic and thermal Free Energies -653.789414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6292 1.0117 0.3349 2.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1951 -90.4591 -100.7475 -0.5510 3.3447 -1.5800

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