GENERAL INFO

Title: 000200879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 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: -825.394737404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4494 1.1817 0.5634 1.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3667 -92.4951 -107.8629 2.9418 -3.6983 -7.3049

JOB |

Energies

Energy Value Units
SCF Done: -825.394738408 Eh
Zero-point correction 0.329210 Eh
Thermal correction to Energy 0.347835 Eh
Thermal correction to Enthalpy 0.348779 Eh
Thermal correction to Gibbs Free Energy 0.279411 Eh
Sum of electronic and zero-point Energies -825.065529 Eh
Sum of electronic and thermal Energies -825.046903 Eh
Sum of electronic and thermal Enthalpies -825.045959 Eh
Sum of electronic and thermal Free Energies -825.115327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5050 0.7934 1.0156 1.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6206 -89.8133 -110.6682 4.3152 -1.6460 2.0281

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