GENERAL INFO

Title: 000259049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29NO2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -793.159564381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3606 1.4456 1.5800 2.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9311 -116.2810 -113.6371 0.5700 2.6280 -3.5672

JOB |

Energies

Energy Value Units
SCF Done: -793.159588815 Eh
Zero-point correction 0.420524 Eh
Thermal correction to Energy 0.441850 Eh
Thermal correction to Enthalpy 0.442794 Eh
Thermal correction to Gibbs Free Energy 0.368109 Eh
Sum of electronic and zero-point Energies -792.739065 Eh
Sum of electronic and thermal Energies -792.717739 Eh
Sum of electronic and thermal Enthalpies -792.716794 Eh
Sum of electronic and thermal Free Energies -792.791480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4073 1.5072 -1.4785 2.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7461 -116.7089 -113.4504 -0.8574 2.8003 3.5313

Report data Creative Commons License
This HTML file Creative Commons License