GENERAL INFO

Title: 000160410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102144
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: -806.307429112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3419 -1.4668 0.4938 1.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1526 -107.0092 -120.9266 6.1208 -1.9542 2.4178

JOB |

Energies

Energy Value Units
SCF Done: -806.307457027 Eh
Zero-point correction 0.337417 Eh
Thermal correction to Energy 0.354016 Eh
Thermal correction to Enthalpy 0.354960 Eh
Thermal correction to Gibbs Free Energy 0.293454 Eh
Sum of electronic and zero-point Energies -805.970040 Eh
Sum of electronic and thermal Energies -805.953441 Eh
Sum of electronic and thermal Enthalpies -805.952497 Eh
Sum of electronic and thermal Free Energies -806.014003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1597 -1.5022 0.4792 1.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5078 -108.9115 -120.8688 6.8901 -1.5929 2.7602

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