GENERAL INFO

Title: 000125310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76858
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: -965.688019942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0090 -0.0503 -2.1712 2.1718

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2286 -140.9523 -149.0372 -0.3736 -0.0051 -0.1362

JOB |

Energies

Energy Value Units
SCF Done: -965.688020593 Eh
Zero-point correction 0.489203 Eh
Thermal correction to Energy 0.514866 Eh
Thermal correction to Enthalpy 0.515810 Eh
Thermal correction to Gibbs Free Energy 0.427422 Eh
Sum of electronic and zero-point Energies -965.198817 Eh
Sum of electronic and thermal Energies -965.173155 Eh
Sum of electronic and thermal Enthalpies -965.172211 Eh
Sum of electronic and thermal Free Energies -965.260599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0091 0.0000 2.1718 2.1718

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2209 -140.9582 -149.3677 0.4151 -0.0114 -0.0479

Report data Creative Commons License
This HTML file Creative Commons License