GENERAL INFO

Title: 000147075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78290
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: -806.317683142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1263 -0.9108 1.0818 2.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6326 -117.1173 -114.9372 -0.6575 1.4903 1.9752

JOB |

Energies

Energy Value Units
SCF Done: -806.317696574 Eh
Zero-point correction 0.336697 Eh
Thermal correction to Energy 0.353664 Eh
Thermal correction to Enthalpy 0.354608 Eh
Thermal correction to Gibbs Free Energy 0.291570 Eh
Sum of electronic and zero-point Energies -805.981000 Eh
Sum of electronic and thermal Energies -805.964033 Eh
Sum of electronic and thermal Enthalpies -805.963089 Eh
Sum of electronic and thermal Free Energies -806.026126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0970 -0.8692 -1.1699 2.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5125 -116.8914 -115.3745 -0.0663 1.3259 -2.2657

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