GENERAL INFO

Title: 000283592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2O2
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: -729.516626640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7941 -0.7036 -1.3650 6.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4598 -88.1325 -99.5135 3.2610 -9.8368 4.1708

JOB |

Energies

Energy Value Units
SCF Done: -729.516636777 Eh
Zero-point correction 0.334014 Eh
Thermal correction to Energy 0.350460 Eh
Thermal correction to Enthalpy 0.351404 Eh
Thermal correction to Gibbs Free Energy 0.290419 Eh
Sum of electronic and zero-point Energies -729.182623 Eh
Sum of electronic and thermal Energies -729.166176 Eh
Sum of electronic and thermal Enthalpies -729.165232 Eh
Sum of electronic and thermal Free Energies -729.226218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9980 -3.4212 -0.9131 6.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4561 -92.0956 -101.0921 8.6365 -8.4445 7.8415

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