GENERAL INFO

Title: 000117587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 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: -1077.24595718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.2682 -0.0024 0.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8516 -128.2448 -146.5920 -0.0693 -10.0637 -0.1221

JOB |

Energies

Energy Value Units
SCF Done: -1077.24601688 Eh
Zero-point correction 0.497275 Eh
Thermal correction to Energy 0.525698 Eh
Thermal correction to Enthalpy 0.526642 Eh
Thermal correction to Gibbs Free Energy 0.435996 Eh
Sum of electronic and zero-point Energies -1076.748741 Eh
Sum of electronic and thermal Energies -1076.720319 Eh
Sum of electronic and thermal Enthalpies -1076.719375 Eh
Sum of electronic and thermal Free Energies -1076.810020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2674 -0.0015 0.0004 0.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2428 -130.4544 -149.9888 0.0006 0.0048 -6.8186

Report data Creative Commons License
This HTML file Creative Commons License