GENERAL INFO

Title: 000034750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26952
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: -652.116604059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0066 0.0072 0.0242 0.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9730 -95.9929 -85.5986 -25.1853 8.1399 -3.4880

JOB |

Energies

Energy Value Units
SCF Done: -652.116594271 Eh
Zero-point correction 0.292002 Eh
Thermal correction to Energy 0.309688 Eh
Thermal correction to Enthalpy 0.310632 Eh
Thermal correction to Gibbs Free Energy 0.242686 Eh
Sum of electronic and zero-point Energies -651.824592 Eh
Sum of electronic and thermal Energies -651.806906 Eh
Sum of electronic and thermal Enthalpies -651.805962 Eh
Sum of electronic and thermal Free Energies -651.873908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0069 0.0041 -0.0248 0.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0133 -95.7179 -86.8324 25.4357 4.2753 4.2169

Report data Creative Commons License
This HTML file Creative Commons License