GENERAL INFO

Title: 000038519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 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: -1033.17948529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1347 2.1241 3.7099 8.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3831 -139.0189 -131.4462 -17.2963 7.4917 -3.9686

JOB |

Energies

Energy Value Units
SCF Done: -1033.17937301 Eh
Zero-point correction 0.380679 Eh
Thermal correction to Energy 0.404112 Eh
Thermal correction to Enthalpy 0.405056 Eh
Thermal correction to Gibbs Free Energy 0.324389 Eh
Sum of electronic and zero-point Energies -1032.798694 Eh
Sum of electronic and thermal Energies -1032.775261 Eh
Sum of electronic and thermal Enthalpies -1032.774317 Eh
Sum of electronic and thermal Free Energies -1032.854984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1193 2.5891 -3.4315 8.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3481 -143.5420 -134.7555 11.8088 16.0784 -2.8620

Report data Creative Commons License
This HTML file Creative Commons License