GENERAL INFO

Title: 000230542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140719
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: -843.607651975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5158 0.5241 -1.0805 1.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7759 -100.5560 -117.2716 -1.8104 3.4952 -3.1477

JOB |

Energies

Energy Value Units
SCF Done: -843.607713255 Eh
Zero-point correction 0.346885 Eh
Thermal correction to Energy 0.365905 Eh
Thermal correction to Enthalpy 0.366849 Eh
Thermal correction to Gibbs Free Energy 0.298098 Eh
Sum of electronic and zero-point Energies -843.260828 Eh
Sum of electronic and thermal Energies -843.241808 Eh
Sum of electronic and thermal Enthalpies -843.240864 Eh
Sum of electronic and thermal Free Energies -843.309616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5822 0.3719 -1.1092 1.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9412 -101.7905 -116.9464 -2.3883 4.7817 -2.3543

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