GENERAL INFO

Title: 000187014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111996
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: -652.097467234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3625 -4.6456 -1.2996 4.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9763 -102.4284 -87.9959 4.9556 -10.7880 4.1753

JOB |

Energies

Energy Value Units
SCF Done: -652.097370988 Eh
Zero-point correction 0.291055 Eh
Thermal correction to Energy 0.308874 Eh
Thermal correction to Enthalpy 0.309818 Eh
Thermal correction to Gibbs Free Energy 0.241076 Eh
Sum of electronic and zero-point Energies -651.806316 Eh
Sum of electronic and thermal Energies -651.788497 Eh
Sum of electronic and thermal Enthalpies -651.787553 Eh
Sum of electronic and thermal Free Energies -651.856295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4851 -4.7972 -0.3879 4.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5873 -99.7081 -88.6051 3.0070 -11.8494 6.3643

Report data Creative Commons License
This HTML file Creative Commons License