GENERAL INFO

Title: 000218423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2O
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: -654.326641116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1450 -3.1023 1.3784 3.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6542 -98.7224 -93.6977 -1.8829 3.2160 5.3204

JOB |

Energies

Energy Value Units
SCF Done: -654.326617444 Eh
Zero-point correction 0.328888 Eh
Thermal correction to Energy 0.343833 Eh
Thermal correction to Enthalpy 0.344777 Eh
Thermal correction to Gibbs Free Energy 0.286530 Eh
Sum of electronic and zero-point Energies -653.997730 Eh
Sum of electronic and thermal Energies -653.982785 Eh
Sum of electronic and thermal Enthalpies -653.981840 Eh
Sum of electronic and thermal Free Energies -654.040088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1392 3.0699 1.4537 3.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6289 -98.6340 -93.9974 -1.8295 -3.2574 -5.4927

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