GENERAL INFO

Title: 000133946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -750.318561061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0077 -5.1235 -0.0208 5.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2444 -100.3362 -106.4174 14.8889 0.0704 0.0230

JOB |

Energies

Energy Value Units
SCF Done: -750.318560053 Eh
Zero-point correction 0.323080 Eh
Thermal correction to Energy 0.341012 Eh
Thermal correction to Enthalpy 0.341956 Eh
Thermal correction to Gibbs Free Energy 0.275369 Eh
Sum of electronic and zero-point Energies -749.995480 Eh
Sum of electronic and thermal Energies -749.977548 Eh
Sum of electronic and thermal Enthalpies -749.976604 Eh
Sum of electronic and thermal Free Energies -750.043191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0135 5.1235 -0.0041 5.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2851 -100.3322 -106.4175 16.2295 -0.0198 -0.0051

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