GENERAL INFO

Title: 000106512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1095.07175516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3569 -1.8376 -0.1170 7.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0878 -79.5600 -148.6242 3.3627 -12.6909 -4.7146

JOB |

Energies

Energy Value Units
SCF Done: -1095.07182640 Eh
Zero-point correction 0.484145 Eh
Thermal correction to Energy 0.511914 Eh
Thermal correction to Enthalpy 0.512858 Eh
Thermal correction to Gibbs Free Energy 0.423557 Eh
Sum of electronic and zero-point Energies -1094.587682 Eh
Sum of electronic and thermal Energies -1094.559912 Eh
Sum of electronic and thermal Enthalpies -1094.558968 Eh
Sum of electronic and thermal Free Energies -1094.648269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2242 -4.4399 -0.4219 7.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1918 -72.4446 -149.4085 13.7924 -6.1014 -7.9811

Report data Creative Commons License
This HTML file Creative Commons License