GENERAL INFO

Title: 000060298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 N 2 O 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -732.498077700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3685 2.5044 -1.5406 3.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
78.2390 -76.5974 -87.5296 7.9902 2.2523 -1.3380

JOB |

Energies

Energy Value Units
SCF Done: -732.498069877 Eh
Zero-point correction 0.399311 Eh
Thermal correction to Energy 0.419177 Eh
Thermal correction to Enthalpy 0.420121 Eh
Thermal correction to Gibbs Free Energy 0.350519 Eh
Sum of electronic and zero-point Energies -732.098759 Eh
Sum of electronic and thermal Energies -732.078893 Eh
Sum of electronic and thermal Enthalpies -732.077949 Eh
Sum of electronic and thermal Free Energies -732.147551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7642 -1.3535 1.6494 2.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
78.4284 -78.6911 -86.3070 -2.2904 0.9265 -3.6724

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