GENERAL INFO

Title: 000025873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17366
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: -884.792571308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6536 4.1870 3.1053 5.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1949 -145.2321 -128.2798 7.3234 4.6671 -16.1999

JOB |

Energies

Energy Value Units
SCF Done: -884.792473727 Eh
Zero-point correction 0.391216 Eh
Thermal correction to Energy 0.410404 Eh
Thermal correction to Enthalpy 0.411349 Eh
Thermal correction to Gibbs Free Energy 0.342077 Eh
Sum of electronic and zero-point Energies -884.401258 Eh
Sum of electronic and thermal Energies -884.382069 Eh
Sum of electronic and thermal Enthalpies -884.381125 Eh
Sum of electronic and thermal Free Energies -884.450396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7285 -4.5537 -2.5171 5.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7914 -149.2280 -124.3440 -9.3646 -4.3960 -13.4297

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