GENERAL INFO

Title: 000045320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28255
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: -880.707945064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0066 2.9353 -0.7908 3.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7063 -111.3547 -118.1421 19.7740 3.2387 0.9388

JOB |

Energies

Energy Value Units
SCF Done: -880.707922333 Eh
Zero-point correction 0.343245 Eh
Thermal correction to Energy 0.364719 Eh
Thermal correction to Enthalpy 0.365663 Eh
Thermal correction to Gibbs Free Energy 0.288199 Eh
Sum of electronic and zero-point Energies -880.364678 Eh
Sum of electronic and thermal Energies -880.343204 Eh
Sum of electronic and thermal Enthalpies -880.342259 Eh
Sum of electronic and thermal Free Energies -880.419723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0079 2.9548 0.7110 3.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3045 -111.6924 -118.1527 -20.2636 2.9106 -0.8710

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