GENERAL INFO

Title: 000285141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29NO2
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: -945.355880316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2172 0.3365 0.8491 1.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7401 -131.5410 -132.3735 -6.6496 5.2333 4.1466

JOB |

Energies

Energy Value Units
SCF Done: -945.355793172 Eh
Zero-point correction 0.442444 Eh
Thermal correction to Energy 0.465875 Eh
Thermal correction to Enthalpy 0.466819 Eh
Thermal correction to Gibbs Free Energy 0.386684 Eh
Sum of electronic and zero-point Energies -944.913349 Eh
Sum of electronic and thermal Energies -944.889918 Eh
Sum of electronic and thermal Enthalpies -944.888974 Eh
Sum of electronic and thermal Free Energies -944.969109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2768 0.4074 0.7207 1.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3630 -130.6763 -133.6147 -4.7555 6.4669 4.0324

Report data Creative Commons License
This HTML file Creative Commons License