GENERAL INFO

Title: 000144001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77521
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: -884.792018302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1433 -0.0032 -0.0002 3.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4719 -128.9798 -127.7706 -0.0032 -0.0046 3.6342

JOB |

Energies

Energy Value Units
SCF Done: -884.792054494 Eh
Zero-point correction 0.393922 Eh
Thermal correction to Energy 0.412317 Eh
Thermal correction to Enthalpy 0.413261 Eh
Thermal correction to Gibbs Free Energy 0.346341 Eh
Sum of electronic and zero-point Energies -884.398132 Eh
Sum of electronic and thermal Energies -884.379738 Eh
Sum of electronic and thermal Enthalpies -884.378794 Eh
Sum of electronic and thermal Free Energies -884.445713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1428 -0.0124 -0.0002 3.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3441 -129.3638 -127.3852 -0.0093 -0.0152 3.5492

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