GENERAL INFO

Title: 000259475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO2
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: -750.272274431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2297 0.4148 1.9326 2.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9605 -100.3397 -109.2445 -4.3599 -1.3607 0.3177

JOB |

Energies

Energy Value Units
SCF Done: -750.272242342 Eh
Zero-point correction 0.326918 Eh
Thermal correction to Energy 0.343191 Eh
Thermal correction to Enthalpy 0.344135 Eh
Thermal correction to Gibbs Free Energy 0.281004 Eh
Sum of electronic and zero-point Energies -749.945325 Eh
Sum of electronic and thermal Energies -749.929052 Eh
Sum of electronic and thermal Enthalpies -749.928107 Eh
Sum of electronic and thermal Free Energies -749.991239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0237 -1.9176 1.0513 2.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6728 -105.0051 -104.0644 -4.9751 -0.8234 3.8842

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