GENERAL INFO

Title: 000094794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 1 O 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: -832.178831632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3107 -0.8644 -3.2048 3.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5324 -131.4992 -121.3233 0.2671 4.5467 -5.9043

JOB |

Energies

Energy Value Units
SCF Done: -832.178789344 Eh
Zero-point correction 0.432425 Eh
Thermal correction to Energy 0.453907 Eh
Thermal correction to Enthalpy 0.454851 Eh
Thermal correction to Gibbs Free Energy 0.379576 Eh
Sum of electronic and zero-point Energies -831.746364 Eh
Sum of electronic and thermal Energies -831.724883 Eh
Sum of electronic and thermal Enthalpies -831.723939 Eh
Sum of electronic and thermal Free Energies -831.799213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2699 1.0133 3.1645 3.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6056 -131.9961 -120.9926 -1.5316 -4.7492 -5.4517

Report data Creative Commons License
This HTML file Creative Commons License