GENERAL INFO

Title: 000092378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -1034.31723600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1172 1.5101 -0.5110 5.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2293 -129.9883 -142.5502 -3.4500 10.6088 1.0862

JOB |

Energies

Energy Value Units
SCF Done: -1034.31721030 Eh
Zero-point correction 0.402316 Eh
Thermal correction to Energy 0.426881 Eh
Thermal correction to Enthalpy 0.427826 Eh
Thermal correction to Gibbs Free Energy 0.346141 Eh
Sum of electronic and zero-point Energies -1033.914894 Eh
Sum of electronic and thermal Energies -1033.890329 Eh
Sum of electronic and thermal Enthalpies -1033.889385 Eh
Sum of electronic and thermal Free Energies -1033.971070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0901 1.6231 0.4314 5.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4636 -130.2084 -142.3826 4.1134 10.3291 -1.8519

Report data Creative Commons License
This HTML file Creative Commons License