GENERAL INFO

Title: 000158633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -980.242321387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9738 0.3155 -2.2682 3.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9018 -114.5028 -136.0482 2.7162 -12.8888 -6.8323

JOB |

Energies

Energy Value Units
SCF Done: -980.242235215 Eh
Zero-point correction 0.408487 Eh
Thermal correction to Energy 0.431872 Eh
Thermal correction to Enthalpy 0.432817 Eh
Thermal correction to Gibbs Free Energy 0.354502 Eh
Sum of electronic and zero-point Energies -979.833749 Eh
Sum of electronic and thermal Energies -979.810363 Eh
Sum of electronic and thermal Enthalpies -979.809419 Eh
Sum of electronic and thermal Free Energies -979.887733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8950 0.4192 -2.3530 3.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5932 -113.5186 -138.0193 3.6695 -11.9810 -5.2241

Report data Creative Commons License
This HTML file Creative Commons License