GENERAL INFO

Title: 000050129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1
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: -869.966019496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1270 0.1792 -0.0541 1.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0144 -126.6573 -126.7138 0.5930 5.0601 4.6348

JOB |

Energies

Energy Value Units
SCF Done: -869.965980834 Eh
Zero-point correction 0.423807 Eh
Thermal correction to Energy 0.445427 Eh
Thermal correction to Enthalpy 0.446371 Eh
Thermal correction to Gibbs Free Energy 0.370639 Eh
Sum of electronic and zero-point Energies -869.542174 Eh
Sum of electronic and thermal Energies -869.520554 Eh
Sum of electronic and thermal Enthalpies -869.519610 Eh
Sum of electronic and thermal Free Energies -869.595341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1315 -0.1379 0.0720 1.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7777 -127.0136 -126.9622 -0.9352 6.1610 -3.0543

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