GENERAL INFO

Title: 000071770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 3
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: -942.477125563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6219 1.6608 -1.2063 4.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7077 -131.4020 -143.4732 1.1150 -1.2480 -1.7412

JOB |

Energies

Energy Value Units
SCF Done: -942.477023047 Eh
Zero-point correction 0.452497 Eh
Thermal correction to Energy 0.474744 Eh
Thermal correction to Enthalpy 0.475688 Eh
Thermal correction to Gibbs Free Energy 0.402627 Eh
Sum of electronic and zero-point Energies -942.024526 Eh
Sum of electronic and thermal Energies -942.002279 Eh
Sum of electronic and thermal Enthalpies -942.001335 Eh
Sum of electronic and thermal Free Energies -942.074396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7175 -1.4497 1.1863 4.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1220 -131.3775 -143.6246 -1.3907 0.8935 -1.5371

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