GENERAL INFO

Title: 000261296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H28N2O2
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: -732.981429628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2510 -1.3811 2.4453 2.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2335 -112.1856 -101.7631 -5.2001 -4.4626 -1.6047

JOB |

Energies

Energy Value Units
SCF Done: -732.981422072 Eh
Zero-point correction 0.392852 Eh
Thermal correction to Energy 0.414141 Eh
Thermal correction to Enthalpy 0.415085 Eh
Thermal correction to Gibbs Free Energy 0.339152 Eh
Sum of electronic and zero-point Energies -732.588570 Eh
Sum of electronic and thermal Energies -732.567281 Eh
Sum of electronic and thermal Enthalpies -732.566337 Eh
Sum of electronic and thermal Free Energies -732.642270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1331 1.4778 2.3975 2.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8020 -108.4267 -101.9948 -9.3710 4.9419 0.8003

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