GENERAL INFO

Title: 000059028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -654.093197299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3323 0.7178 1.4856 3.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1404 -94.2905 -97.1592 0.0310 -3.6356 -1.8975

JOB |

Energies

Energy Value Units
SCF Done: -654.093106141 Eh
Zero-point correction 0.309890 Eh
Thermal correction to Energy 0.326280 Eh
Thermal correction to Enthalpy 0.327224 Eh
Thermal correction to Gibbs Free Energy 0.265331 Eh
Sum of electronic and zero-point Energies -653.783216 Eh
Sum of electronic and thermal Energies -653.766827 Eh
Sum of electronic and thermal Enthalpies -653.765882 Eh
Sum of electronic and thermal Free Energies -653.827775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3590 -0.5727 1.4885 3.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4722 -93.7219 -98.4522 0.1335 2.2735 0.9489

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