GENERAL INFO

Title: 000237038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22N2O2
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: -653.351696383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2201 2.1466 0.2786 2.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6590 -88.3466 -88.1826 -1.5324 -2.3086 -0.3000

JOB |

Energies

Energy Value Units
SCF Done: -653.351646570 Eh
Zero-point correction 0.315772 Eh
Thermal correction to Energy 0.333937 Eh
Thermal correction to Enthalpy 0.334881 Eh
Thermal correction to Gibbs Free Energy 0.266579 Eh
Sum of electronic and zero-point Energies -653.035875 Eh
Sum of electronic and thermal Energies -653.017710 Eh
Sum of electronic and thermal Enthalpies -653.016766 Eh
Sum of electronic and thermal Free Energies -653.085067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2780 2.0529 -0.5688 2.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2122 -89.0888 -88.0890 -1.7133 -0.9720 -0.2562

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