GENERAL INFO

Title: 000179734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -827.606333226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4669 -3.9075 6.2436 7.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0638 -123.1481 -120.8854 -3.3241 0.6551 3.9070

JOB |

Energies

Energy Value Units
SCF Done: -827.606247304 Eh
Zero-point correction 0.362829 Eh
Thermal correction to Energy 0.379945 Eh
Thermal correction to Enthalpy 0.380889 Eh
Thermal correction to Gibbs Free Energy 0.319821 Eh
Sum of electronic and zero-point Energies -827.243418 Eh
Sum of electronic and thermal Energies -827.226302 Eh
Sum of electronic and thermal Enthalpies -827.225358 Eh
Sum of electronic and thermal Free Energies -827.286426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6783 -4.5882 5.7412 7.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2514 -120.9549 -120.1794 -8.4411 0.9728 3.6027

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