GENERAL INFO

Title: 000014690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9143
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: -884.769926353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2248 -0.7947 -1.3006 1.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6178 -125.1999 -125.8451 -8.4011 -8.2036 4.7525

JOB |

Energies

Energy Value Units
SCF Done: -884.769890099 Eh
Zero-point correction 0.389084 Eh
Thermal correction to Energy 0.410020 Eh
Thermal correction to Enthalpy 0.410965 Eh
Thermal correction to Gibbs Free Energy 0.338176 Eh
Sum of electronic and zero-point Energies -884.380806 Eh
Sum of electronic and thermal Energies -884.359870 Eh
Sum of electronic and thermal Enthalpies -884.358926 Eh
Sum of electronic and thermal Free Energies -884.431714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1210 0.8854 1.2552 1.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6395 -126.6452 -126.5050 8.5227 8.3632 3.7191

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