GENERAL INFO

Title: 000234830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137909
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: -750.262248876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3776 0.8020 0.5694 1.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0476 -99.8660 -104.8205 0.9026 -6.0650 -3.3135

JOB |

Energies

Energy Value Units
SCF Done: -750.262220736 Eh
Zero-point correction 0.322874 Eh
Thermal correction to Energy 0.341003 Eh
Thermal correction to Enthalpy 0.341948 Eh
Thermal correction to Gibbs Free Energy 0.275756 Eh
Sum of electronic and zero-point Energies -749.939347 Eh
Sum of electronic and thermal Energies -749.921217 Eh
Sum of electronic and thermal Enthalpies -749.920273 Eh
Sum of electronic and thermal Free Energies -749.986465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4044 0.8338 -0.5016 1.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3153 -100.2353 -105.2501 -0.5576 -4.4722 3.6945

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