GENERAL INFO

Title: 000043405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -884.830380447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4411 0.5879 -0.7078 2.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5305 -124.4374 -136.2798 1.6092 -6.3349 0.0649

JOB |

Energies

Energy Value Units
SCF Done: -884.830321506 Eh
Zero-point correction 0.393234 Eh
Thermal correction to Energy 0.412372 Eh
Thermal correction to Enthalpy 0.413316 Eh
Thermal correction to Gibbs Free Energy 0.343481 Eh
Sum of electronic and zero-point Energies -884.437087 Eh
Sum of electronic and thermal Energies -884.417950 Eh
Sum of electronic and thermal Enthalpies -884.417005 Eh
Sum of electronic and thermal Free Energies -884.486840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4740 0.5197 -0.6438 2.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2915 -124.5843 -136.4860 1.6226 -5.8898 0.6787

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