GENERAL INFO

Title: 000107471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1
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: -715.271973662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3481 0.1772 0.8849 0.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3190 -105.7331 -107.1635 -0.5141 3.2201 -3.2772

JOB |

Energies

Energy Value Units
SCF Done: -715.271867399 Eh
Zero-point correction 0.360654 Eh
Thermal correction to Energy 0.375475 Eh
Thermal correction to Enthalpy 0.376419 Eh
Thermal correction to Gibbs Free Energy 0.320877 Eh
Sum of electronic and zero-point Energies -714.911213 Eh
Sum of electronic and thermal Energies -714.896392 Eh
Sum of electronic and thermal Enthalpies -714.895448 Eh
Sum of electronic and thermal Free Energies -714.950991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2873 -0.1954 -0.9029 0.9674

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1290 -105.4076 -107.6037 0.0590 -2.7061 -3.6303

Report data Creative Commons License
This HTML file Creative Commons License