GENERAL INFO

Title: 000159500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -806.313160625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5718 -0.5243 0.5533 1.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3961 -107.3360 -123.6638 -1.7547 -1.5539 -0.0515

JOB |

Energies

Energy Value Units
SCF Done: -806.313178183 Eh
Zero-point correction 0.337479 Eh
Thermal correction to Energy 0.353445 Eh
Thermal correction to Enthalpy 0.354390 Eh
Thermal correction to Gibbs Free Energy 0.294834 Eh
Sum of electronic and zero-point Energies -805.975699 Eh
Sum of electronic and thermal Energies -805.959733 Eh
Sum of electronic and thermal Enthalpies -805.958789 Eh
Sum of electronic and thermal Free Energies -806.018345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5621 -0.5528 -0.5525 1.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5658 -107.4063 -123.6967 1.7828 -1.4044 0.1998

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