GENERAL INFO

Title: 000278371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO2
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: -751.460991747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4790 2.6017 1.7778 3.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9489 -116.6843 -106.1183 -4.0996 -2.2589 -6.0699

JOB |

Energies

Energy Value Units
SCF Done: -751.460979297 Eh
Zero-point correction 0.341863 Eh
Thermal correction to Energy 0.362027 Eh
Thermal correction to Enthalpy 0.362972 Eh
Thermal correction to Gibbs Free Energy 0.293360 Eh
Sum of electronic and zero-point Energies -751.119116 Eh
Sum of electronic and thermal Energies -751.098952 Eh
Sum of electronic and thermal Enthalpies -751.098008 Eh
Sum of electronic and thermal Free Energies -751.167619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3367 2.8304 0.6013 3.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1416 -120.0782 -102.7683 5.1234 -1.6007 0.8329

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