GENERAL INFO

Title: 000116541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 2
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: -773.423556768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 1.5400 -0.3213 1.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.3208 -103.4725 -107.9202 0.1294 -0.6053 6.8709

JOB |

Energies

Energy Value Units
SCF Done: -773.423434529 Eh
Zero-point correction 0.433955 Eh
Thermal correction to Energy 0.452506 Eh
Thermal correction to Enthalpy 0.453450 Eh
Thermal correction to Gibbs Free Energy 0.386170 Eh
Sum of electronic and zero-point Energies -772.989480 Eh
Sum of electronic and thermal Energies -772.970929 Eh
Sum of electronic and thermal Enthalpies -772.969985 Eh
Sum of electronic and thermal Free Energies -773.037265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 -1.7532 -0.4630 1.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.3074 -102.3599 -108.8722 0.0038 -0.0215 -6.4543

Report data Creative Commons License
This HTML file Creative Commons License