GENERAL INFO

Title: 000236583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO3
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: -903.931175939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7724 1.0100 0.3599 1.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4396 -113.0357 -124.7755 0.2733 -2.1945 -2.8840

JOB |

Energies

Energy Value Units
SCF Done: -903.931156946 Eh
Zero-point correction 0.381515 Eh
Thermal correction to Energy 0.404093 Eh
Thermal correction to Enthalpy 0.405037 Eh
Thermal correction to Gibbs Free Energy 0.327831 Eh
Sum of electronic and zero-point Energies -903.549642 Eh
Sum of electronic and thermal Energies -903.527064 Eh
Sum of electronic and thermal Enthalpies -903.526119 Eh
Sum of electronic and thermal Free Energies -903.603326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7453 -1.0095 -0.4134 1.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6541 -112.7882 -125.1969 -0.7526 1.9823 -2.0894

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