GENERAL INFO

Title: 000258860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H24N2O2
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: -654.512143124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8989 0.2874 1.7264 1.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7686 -90.1842 -94.7840 0.9454 2.4700 8.5993

JOB |

Energies

Energy Value Units
SCF Done: -654.512171086 Eh
Zero-point correction 0.338875 Eh
Thermal correction to Energy 0.357449 Eh
Thermal correction to Enthalpy 0.358393 Eh
Thermal correction to Gibbs Free Energy 0.289208 Eh
Sum of electronic and zero-point Energies -654.173296 Eh
Sum of electronic and thermal Energies -654.154722 Eh
Sum of electronic and thermal Enthalpies -654.153778 Eh
Sum of electronic and thermal Free Energies -654.222963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0241 -0.7570 1.5001 1.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3489 -97.7033 -86.5738 -4.5497 0.9813 6.6055

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