GENERAL INFO

Title: 000290249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25NO2
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: -752.653207273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0996 -0.2325 0.9148 5.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6658 -99.4188 -110.8550 -0.1370 0.4369 4.5273

JOB |

Energies

Energy Value Units
SCF Done: -752.653201461 Eh
Zero-point correction 0.363935 Eh
Thermal correction to Energy 0.384043 Eh
Thermal correction to Enthalpy 0.384987 Eh
Thermal correction to Gibbs Free Energy 0.317886 Eh
Sum of electronic and zero-point Energies -752.289267 Eh
Sum of electronic and thermal Energies -752.269158 Eh
Sum of electronic and thermal Enthalpies -752.268214 Eh
Sum of electronic and thermal Free Energies -752.335315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0959 -0.3016 -0.9167 5.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6934 -99.4070 -110.7611 0.3160 0.1753 -4.4903

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