GENERAL INFO

Title: 000049540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33253
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: -806.330010976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5732 -1.2320 -0.0001 2.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7100 -112.4414 -123.0789 -4.1650 -0.0005 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -806.329994875 Eh
Zero-point correction 0.337274 Eh
Thermal correction to Energy 0.353706 Eh
Thermal correction to Enthalpy 0.354651 Eh
Thermal correction to Gibbs Free Energy 0.293575 Eh
Sum of electronic and zero-point Energies -805.992721 Eh
Sum of electronic and thermal Energies -805.976288 Eh
Sum of electronic and thermal Enthalpies -805.975344 Eh
Sum of electronic and thermal Free Energies -806.036420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6287 -1.1084 -0.0003 2.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3627 -112.8544 -123.0786 -3.5711 -0.0002 -0.0009

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