GENERAL INFO

Title: 000059565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 3
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: -880.705186366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4092 3.9630 0.3387 4.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1851 -113.4828 -110.8480 9.0803 1.4693 7.1314

JOB |

Energies

Energy Value Units
SCF Done: -880.705190154 Eh
Zero-point correction 0.342760 Eh
Thermal correction to Energy 0.364239 Eh
Thermal correction to Enthalpy 0.365183 Eh
Thermal correction to Gibbs Free Energy 0.290038 Eh
Sum of electronic and zero-point Energies -880.362430 Eh
Sum of electronic and thermal Energies -880.340951 Eh
Sum of electronic and thermal Enthalpies -880.340007 Eh
Sum of electronic and thermal Free Energies -880.415152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3391 -3.7416 1.4188 4.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1244 -106.8789 -117.1709 -9.8693 2.9882 5.7278

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