GENERAL INFO

Title: 000209465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -730.603110235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1508 -104.0374 -97.2887 50.4165 0.7841 -2.2671

JOB |

Energies

Energy Value Units
SCF Done: -730.603073161 Eh
Zero-point correction 0.347126 Eh
Thermal correction to Energy 0.367841 Eh
Thermal correction to Enthalpy 0.368785 Eh
Thermal correction to Gibbs Free Energy 0.291835 Eh
Sum of electronic and zero-point Energies -730.255947 Eh
Sum of electronic and thermal Energies -730.235233 Eh
Sum of electronic and thermal Enthalpies -730.234288 Eh
Sum of electronic and thermal Free Energies -730.311238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5813 -104.1354 -97.7601 50.2786 4.9521 -3.1705

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