GENERAL INFO

Title: 000284173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO
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: -712.050146092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5016 2.2402 -0.5115 3.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2243 -97.3434 -105.6510 -8.2576 -2.0816 3.4263

JOB |

Energies

Energy Value Units
SCF Done: -712.050171912 Eh
Zero-point correction 0.304254 Eh
Thermal correction to Energy 0.321014 Eh
Thermal correction to Enthalpy 0.321958 Eh
Thermal correction to Gibbs Free Energy 0.259525 Eh
Sum of electronic and zero-point Energies -711.745918 Eh
Sum of electronic and thermal Energies -711.729158 Eh
Sum of electronic and thermal Enthalpies -711.728214 Eh
Sum of electronic and thermal Free Energies -711.790647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4501 -2.2850 0.5600 3.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0825 -97.5781 -105.7118 7.8050 2.2081 3.3666

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