GENERAL INFO

Title: 000118527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -673.333771750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4413 0.6735 1.5343 5.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7787 -62.8897 -81.2784 1.7607 -3.8882 4.3724

JOB |

Energies

Energy Value Units
SCF Done: -673.333744074 Eh
Zero-point correction 0.305498 Eh
Thermal correction to Energy 0.321182 Eh
Thermal correction to Enthalpy 0.322126 Eh
Thermal correction to Gibbs Free Energy 0.262710 Eh
Sum of electronic and zero-point Energies -673.028246 Eh
Sum of electronic and thermal Energies -673.012562 Eh
Sum of electronic and thermal Enthalpies -673.011618 Eh
Sum of electronic and thermal Free Energies -673.071035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6479 0.9237 -2.3305 5.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2512 -61.8147 -80.8248 -1.8619 -6.8039 -1.9021

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