GENERAL INFO

Title: 000037089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -842.811289530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9076 2.3427 2.2404 10.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6708 -69.3535 -113.2898 17.8815 5.4232 -2.8459

JOB |

Energies

Energy Value Units
SCF Done: -842.811287658 Eh
Zero-point correction 0.337917 Eh
Thermal correction to Energy 0.357263 Eh
Thermal correction to Enthalpy 0.358207 Eh
Thermal correction to Gibbs Free Energy 0.289236 Eh
Sum of electronic and zero-point Energies -842.473371 Eh
Sum of electronic and thermal Energies -842.454024 Eh
Sum of electronic and thermal Enthalpies -842.453080 Eh
Sum of electronic and thermal Free Energies -842.522052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9623 -1.8347 -2.0120 9.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9419 -71.3697 -113.3609 -16.5533 -3.7169 -4.0019

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