GENERAL INFO

Title: 000051843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 3
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: -903.909136432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3287 -0.2718 -2.1497 2.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5720 -112.5214 -121.5260 1.5227 -5.6183 -5.7396

JOB |

Energies

Energy Value Units
SCF Done: -903.909036330 Eh
Zero-point correction 0.381809 Eh
Thermal correction to Energy 0.403805 Eh
Thermal correction to Enthalpy 0.404749 Eh
Thermal correction to Gibbs Free Energy 0.326834 Eh
Sum of electronic and zero-point Energies -903.527228 Eh
Sum of electronic and thermal Energies -903.505231 Eh
Sum of electronic and thermal Enthalpies -903.504287 Eh
Sum of electronic and thermal Free Energies -903.582202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2834 0.0301 2.1729 2.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7098 -111.3925 -122.3733 -1.9801 6.0216 -4.4895

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