GENERAL INFO

Title: 000045603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31700
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: -806.320119020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1619 2.4819 1.3511 3.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3893 -102.4844 -119.3501 -5.8521 -4.0162 3.7813

JOB |

Energies

Energy Value Units
SCF Done: -806.320098286 Eh
Zero-point correction 0.334997 Eh
Thermal correction to Energy 0.352950 Eh
Thermal correction to Enthalpy 0.353894 Eh
Thermal correction to Gibbs Free Energy 0.286053 Eh
Sum of electronic and zero-point Energies -805.985102 Eh
Sum of electronic and thermal Energies -805.967149 Eh
Sum of electronic and thermal Enthalpies -805.966205 Eh
Sum of electronic and thermal Free Energies -806.034045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3575 -2.3768 1.3578 3.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1973 -103.7336 -119.4189 -6.1381 4.0274 -3.6087

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