GENERAL INFO

Title: 000253918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O2
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: -843.647489168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9539 0.0919 7.7146 8.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7976 -110.5853 -138.2559 6.8155 3.5775 -2.2638

JOB |

Energies

Energy Value Units
SCF Done: -843.647407475 Eh
Zero-point correction 0.344575 Eh
Thermal correction to Energy 0.364764 Eh
Thermal correction to Enthalpy 0.365708 Eh
Thermal correction to Gibbs Free Energy 0.293591 Eh
Sum of electronic and zero-point Energies -843.302832 Eh
Sum of electronic and thermal Energies -843.282643 Eh
Sum of electronic and thermal Enthalpies -843.281699 Eh
Sum of electronic and thermal Free Energies -843.353817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8163 -7.7479 -0.5344 8.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8560 -133.7733 -113.3985 -5.1463 -0.8322 -2.0081

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