GENERAL INFO

Title: 000058951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38036
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: -731.399857614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4536 2.0801 0.7449 2.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6214 -96.1060 -114.1689 -6.6533 4.2454 1.6559

JOB |

Energies

Energy Value Units
SCF Done: -731.399889642 Eh
Zero-point correction 0.347216 Eh
Thermal correction to Energy 0.363793 Eh
Thermal correction to Enthalpy 0.364737 Eh
Thermal correction to Gibbs Free Energy 0.302051 Eh
Sum of electronic and zero-point Energies -731.052673 Eh
Sum of electronic and thermal Energies -731.036096 Eh
Sum of electronic and thermal Enthalpies -731.035152 Eh
Sum of electronic and thermal Free Energies -731.097839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5587 -2.0799 -0.6704 2.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4748 -96.7600 -114.4675 7.1730 -4.0720 1.2831

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