GENERAL INFO

Title: 000029378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22462
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: -806.292272304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8281 1.7008 -0.5807 1.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8731 -110.4037 -119.4296 3.2319 -5.6349 1.0865

JOB |

Energies

Energy Value Units
SCF Done: -806.292284844 Eh
Zero-point correction 0.337134 Eh
Thermal correction to Energy 0.353300 Eh
Thermal correction to Enthalpy 0.354244 Eh
Thermal correction to Gibbs Free Energy 0.294363 Eh
Sum of electronic and zero-point Energies -805.955151 Eh
Sum of electronic and thermal Energies -805.938985 Eh
Sum of electronic and thermal Enthalpies -805.938041 Eh
Sum of electronic and thermal Free Energies -805.997922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8957 -1.6761 0.5520 1.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3934 -110.8397 -119.8671 -2.8382 4.9791 1.3986

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