GENERAL INFO

Title: 000059642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 33 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -754.043093666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8295 0.0573 1.0510 4.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
37.8437 -89.6873 -92.5944 -7.1195 -4.3715 -0.0426

JOB |

Energies

Energy Value Units
SCF Done: -754.043055553 Eh
Zero-point correction 0.475020 Eh
Thermal correction to Energy 0.495088 Eh
Thermal correction to Enthalpy 0.496032 Eh
Thermal correction to Gibbs Free Energy 0.425959 Eh
Sum of electronic and zero-point Energies -753.568035 Eh
Sum of electronic and thermal Energies -753.547968 Eh
Sum of electronic and thermal Enthalpies -753.547023 Eh
Sum of electronic and thermal Free Energies -753.617096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2831 -0.2482 0.7429 4.3542

Quadrupole moment

XX YY ZZ XY XZ YZ
37.5380 -89.8150 -92.7282 -6.6036 1.4778 0.4659

Report data Creative Commons License
This HTML file Creative Commons License