GENERAL INFO

Title: 000044238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -710.552265916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8520 -2.0054 0.2268 2.1907

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7258 -97.1132 -103.8577 1.0126 -2.5296 -6.6720

JOB |

Energies

Energy Value Units
SCF Done: -710.552288666 Eh
Zero-point correction 0.346095 Eh
Thermal correction to Energy 0.365737 Eh
Thermal correction to Enthalpy 0.366681 Eh
Thermal correction to Gibbs Free Energy 0.294408 Eh
Sum of electronic and zero-point Energies -710.206193 Eh
Sum of electronic and thermal Energies -710.186552 Eh
Sum of electronic and thermal Enthalpies -710.185608 Eh
Sum of electronic and thermal Free Energies -710.257881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8588 2.0132 -0.0854 2.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3263 -95.2084 -105.7292 1.8339 2.2524 5.3399

Report data Creative Commons License
This HTML file Creative Commons License