GENERAL INFO

Title: 000043663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28152
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: -884.763450805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6630 -0.5062 0.9572 1.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5199 -123.6245 -128.6680 -2.2065 11.7199 -0.8418

JOB |

Energies

Energy Value Units
SCF Done: -884.763411805 Eh
Zero-point correction 0.391261 Eh
Thermal correction to Energy 0.410990 Eh
Thermal correction to Enthalpy 0.411934 Eh
Thermal correction to Gibbs Free Energy 0.342032 Eh
Sum of electronic and zero-point Energies -884.372151 Eh
Sum of electronic and thermal Energies -884.352422 Eh
Sum of electronic and thermal Enthalpies -884.351478 Eh
Sum of electronic and thermal Free Energies -884.421380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7308 0.3652 0.9726 1.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2354 -124.6398 -128.1597 -2.8842 -11.5062 -1.4698

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