GENERAL INFO

Title: 000028831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -731.408132665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6566 1.2740 -0.6031 3.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5363 -108.3441 -111.3439 -6.2939 -3.1409 -4.4690

JOB |

Energies

Energy Value Units
SCF Done: -731.408164694 Eh
Zero-point correction 0.347858 Eh
Thermal correction to Energy 0.364848 Eh
Thermal correction to Enthalpy 0.365792 Eh
Thermal correction to Gibbs Free Energy 0.302784 Eh
Sum of electronic and zero-point Energies -731.060307 Eh
Sum of electronic and thermal Energies -731.043317 Eh
Sum of electronic and thermal Enthalpies -731.042372 Eh
Sum of electronic and thermal Free Energies -731.105380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5696 -1.4384 -0.6093 3.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2927 -109.5393 -111.2413 -5.5900 2.6459 4.6598

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