GENERAL INFO

Title: 000210596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H27NO2
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: -791.982687194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1164 1.2458 0.1050 4.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9466 -126.7072 -109.7296 -0.3483 0.1266 -1.4504

JOB |

Energies

Energy Value Units
SCF Done: -791.982701871 Eh
Zero-point correction 0.396216 Eh
Thermal correction to Energy 0.417316 Eh
Thermal correction to Enthalpy 0.418260 Eh
Thermal correction to Gibbs Free Energy 0.343934 Eh
Sum of electronic and zero-point Energies -791.586486 Eh
Sum of electronic and thermal Energies -791.565386 Eh
Sum of electronic and thermal Enthalpies -791.564442 Eh
Sum of electronic and thermal Free Energies -791.638768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1162 -1.2497 -0.0704 4.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5727 -126.8183 -109.6577 0.6573 -0.0500 -0.9419

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