GENERAL INFO

Title: 000135560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68853
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: -806.330588389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7331 0.9926 -1.6587 5.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3189 -105.4358 -122.2100 1.2275 4.9253 0.4063

JOB |

Energies

Energy Value Units
SCF Done: -806.330558641 Eh
Zero-point correction 0.334824 Eh
Thermal correction to Energy 0.352824 Eh
Thermal correction to Enthalpy 0.353768 Eh
Thermal correction to Gibbs Free Energy 0.287061 Eh
Sum of electronic and zero-point Energies -805.995735 Eh
Sum of electronic and thermal Energies -805.977735 Eh
Sum of electronic and thermal Enthalpies -805.976791 Eh
Sum of electronic and thermal Free Energies -806.043497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5323 -1.7521 -1.5902 5.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7740 -106.3674 -122.2310 3.4508 -4.6472 -0.3270

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