GENERAL INFO

Title: 000182658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -730.189431564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9459 -1.2594 -1.1371 3.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4656 -94.7740 -112.2268 3.5048 2.8542 0.3405

JOB |

Energies

Energy Value Units
SCF Done: -730.189431234 Eh
Zero-point correction 0.321540 Eh
Thermal correction to Energy 0.338652 Eh
Thermal correction to Enthalpy 0.339596 Eh
Thermal correction to Gibbs Free Energy 0.276456 Eh
Sum of electronic and zero-point Energies -729.867891 Eh
Sum of electronic and thermal Energies -729.850779 Eh
Sum of electronic and thermal Enthalpies -729.849835 Eh
Sum of electronic and thermal Free Energies -729.912976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0620 -1.0509 1.0392 3.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5555 -95.2293 -112.4662 -3.8307 2.4095 -0.4485

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