GENERAL INFO

Title: 000209871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122702
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: -1095.91322882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0755 -3.3670 0.7829 3.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2072 -151.0054 -168.4988 -12.1012 -5.4653 -0.8847

JOB |

Energies

Energy Value Units
SCF Done: -1095.91321244 Eh
Zero-point correction 0.494773 Eh
Thermal correction to Energy 0.521867 Eh
Thermal correction to Enthalpy 0.522811 Eh
Thermal correction to Gibbs Free Energy 0.432920 Eh
Sum of electronic and zero-point Energies -1095.418439 Eh
Sum of electronic and thermal Energies -1095.391346 Eh
Sum of electronic and thermal Enthalpies -1095.390401 Eh
Sum of electronic and thermal Free Energies -1095.480292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2297 -3.3394 -0.8677 3.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3318 -150.4440 -168.4635 12.0642 -5.0938 1.0531

Report data Creative Commons License
This HTML file Creative Commons License