GENERAL INFO

Title: 000208731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 2 O 2
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: -652.218749121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6113 1.5369 -0.5459 3.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5447 -92.1203 -92.5298 -3.2362 9.0256 8.9556

JOB |

Energies

Energy Value Units
SCF Done: -652.218724083 Eh
Zero-point correction 0.293457 Eh
Thermal correction to Energy 0.310226 Eh
Thermal correction to Enthalpy 0.311170 Eh
Thermal correction to Gibbs Free Energy 0.249771 Eh
Sum of electronic and zero-point Energies -651.925268 Eh
Sum of electronic and thermal Energies -651.908498 Eh
Sum of electronic and thermal Enthalpies -651.907554 Eh
Sum of electronic and thermal Free Energies -651.968954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7548 1.3744 0.0475 3.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2406 -91.1472 -88.2960 -4.8388 9.2943 7.0212

Report data Creative Commons License
This HTML file Creative Commons License