GENERAL INFO

Title: 000155154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 N 1 O 4
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: -942.210223301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7681 3.1853 1.0759 4.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8157 -125.4160 -122.0193 -10.8432 -13.6589 2.3103

JOB |

Energies

Energy Value Units
SCF Done: -942.210158563 Eh
Zero-point correction 0.404343 Eh
Thermal correction to Energy 0.426553 Eh
Thermal correction to Enthalpy 0.427497 Eh
Thermal correction to Gibbs Free Energy 0.351693 Eh
Sum of electronic and zero-point Energies -941.805816 Eh
Sum of electronic and thermal Energies -941.783605 Eh
Sum of electronic and thermal Enthalpies -941.782661 Eh
Sum of electronic and thermal Free Energies -941.858465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7246 3.3897 -0.2264 4.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2998 -123.9722 -122.4053 -14.1324 -8.8821 3.9139

Report data Creative Commons License
This HTML file Creative Commons License