GENERAL INFO

Title: 000235056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H26N2O
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: -618.623196745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5486 -3.3701 -0.4748 3.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9827 -95.6452 -90.4112 -5.0304 -2.8660 -2.8101

JOB |

Energies

Energy Value Units
SCF Done: -618.623203859 Eh
Zero-point correction 0.361494 Eh
Thermal correction to Energy 0.380217 Eh
Thermal correction to Enthalpy 0.381162 Eh
Thermal correction to Gibbs Free Energy 0.312853 Eh
Sum of electronic and zero-point Energies -618.261709 Eh
Sum of electronic and thermal Energies -618.242987 Eh
Sum of electronic and thermal Enthalpies -618.242042 Eh
Sum of electronic and thermal Free Energies -618.310351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5747 1.3802 3.1063 3.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9539 -92.2192 -94.1819 -4.2505 -4.0135 -3.9164

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