GENERAL INFO

Title: 000246805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151424
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: -731.863525597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4904 1.2798 -1.6626 2.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9510 -93.4355 -101.7205 2.7736 4.2426 -1.7119

JOB |

Energies

Energy Value Units
SCF Done: -731.863445821 Eh
Zero-point correction 0.371424 Eh
Thermal correction to Energy 0.391374 Eh
Thermal correction to Enthalpy 0.392318 Eh
Thermal correction to Gibbs Free Energy 0.320959 Eh
Sum of electronic and zero-point Energies -731.492022 Eh
Sum of electronic and thermal Energies -731.472072 Eh
Sum of electronic and thermal Enthalpies -731.471128 Eh
Sum of electronic and thermal Free Energies -731.542487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4594 1.6163 -1.3488 2.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6224 -93.0078 -102.7185 1.5977 4.6623 0.2530

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