GENERAL INFO

Title: 000090401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 1
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: -635.873960929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7855 3.1008 -0.7936 3.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4664 -91.2596 -93.2708 1.6603 0.2259 0.0825

JOB |

Energies

Energy Value Units
SCF Done: -635.874044849 Eh
Zero-point correction 0.289751 Eh
Thermal correction to Energy 0.305666 Eh
Thermal correction to Enthalpy 0.306611 Eh
Thermal correction to Gibbs Free Energy 0.246253 Eh
Sum of electronic and zero-point Energies -635.584294 Eh
Sum of electronic and thermal Energies -635.568378 Eh
Sum of electronic and thermal Enthalpies -635.567434 Eh
Sum of electronic and thermal Free Energies -635.627792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6636 3.2660 -0.0078 3.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7564 -91.4675 -93.1741 -0.7586 0.2760 -0.1995

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