GENERAL INFO

Title: 000209873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 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: -1095.90971788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6682 -0.4686 0.2000 0.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4848 -161.0463 -168.0490 -14.5015 -10.0601 1.6164

JOB |

Energies

Energy Value Units
SCF Done: -1095.90964752 Eh
Zero-point correction 0.495077 Eh
Thermal correction to Energy 0.521168 Eh
Thermal correction to Enthalpy 0.522112 Eh
Thermal correction to Gibbs Free Energy 0.435485 Eh
Sum of electronic and zero-point Energies -1095.414570 Eh
Sum of electronic and thermal Energies -1095.388480 Eh
Sum of electronic and thermal Enthalpies -1095.387536 Eh
Sum of electronic and thermal Free Energies -1095.474162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6838 0.4486 -0.1926 0.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4601 -161.9472 -167.9625 14.0333 10.3113 1.3797

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