GENERAL INFO

Title: 000064559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: -965.681517946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1867 1.4391 0.3899 1.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8497 -139.6395 -146.0199 -1.5562 -3.5568 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -965.681256940 Eh
Zero-point correction 0.496378 Eh
Thermal correction to Energy 0.516334 Eh
Thermal correction to Enthalpy 0.517278 Eh
Thermal correction to Gibbs Free Energy 0.446941 Eh
Sum of electronic and zero-point Energies -965.184879 Eh
Sum of electronic and thermal Energies -965.164923 Eh
Sum of electronic and thermal Enthalpies -965.163979 Eh
Sum of electronic and thermal Free Energies -965.234316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1775 -1.3907 -0.5392 1.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1614 -139.9210 -145.5589 1.4185 3.7558 0.7023

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