GENERAL INFO

Title: 000116286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 N 2 O 3
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -963.399876028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -3.4601 3.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
12.9648 -98.4067 -104.4392 34.8404 -0.0008 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -963.399876074 Eh
Zero-point correction 0.498805 Eh
Thermal correction to Energy 0.521932 Eh
Thermal correction to Enthalpy 0.522876 Eh
Thermal correction to Gibbs Free Energy 0.445392 Eh
Sum of electronic and zero-point Energies -962.901071 Eh
Sum of electronic and thermal Energies -962.877944 Eh
Sum of electronic and thermal Enthalpies -962.877000 Eh
Sum of electronic and thermal Free Energies -962.954484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -3.7474 3.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
15.0943 -100.5370 -104.2235 31.1773 0.0007 0.0001

Report data Creative Commons License
This HTML file Creative Commons License