GENERAL INFO

Title: 000116415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -923.566247232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7430 1.8320 -0.3595 12.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
54.0230 -84.6593 -124.5667 5.9119 -4.8439 -4.2009

JOB |

Energies

Energy Value Units
SCF Done: -923.566231605 Eh
Zero-point correction 0.427251 Eh
Thermal correction to Energy 0.447376 Eh
Thermal correction to Enthalpy 0.448320 Eh
Thermal correction to Gibbs Free Energy 0.377207 Eh
Sum of electronic and zero-point Energies -923.138981 Eh
Sum of electronic and thermal Energies -923.118855 Eh
Sum of electronic and thermal Enthalpies -923.117911 Eh
Sum of electronic and thermal Free Energies -923.189024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4145 2.1380 0.2036 10.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
48.8395 -85.0520 -124.4867 -1.7539 -5.2597 4.4168

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