GENERAL INFO

Title: 000225582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26N2O2
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: -731.802022654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0009 0.0005 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0899 -95.9118 -101.3098 9.6860 14.9775 1.0676

JOB |

Energies

Energy Value Units
SCF Done: -731.801998833 Eh
Zero-point correction 0.371039 Eh
Thermal correction to Energy 0.390889 Eh
Thermal correction to Enthalpy 0.391833 Eh
Thermal correction to Gibbs Free Energy 0.323583 Eh
Sum of electronic and zero-point Energies -731.430960 Eh
Sum of electronic and thermal Energies -731.411110 Eh
Sum of electronic and thermal Enthalpies -731.410166 Eh
Sum of electronic and thermal Free Energies -731.478416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0009 -0.0005 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5165 -95.5338 -102.2623 -9.4466 15.0698 -1.1219

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