GENERAL INFO

Title: 000251552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154927
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: -903.976122079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7320 -0.2962 0.4077 2.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0007 -134.5187 -122.3838 3.9865 -1.7944 -0.6227

JOB |

Energies

Energy Value Units
SCF Done: -903.976124316 Eh
Zero-point correction 0.387013 Eh
Thermal correction to Energy 0.407460 Eh
Thermal correction to Enthalpy 0.408404 Eh
Thermal correction to Gibbs Free Energy 0.332984 Eh
Sum of electronic and zero-point Energies -903.589111 Eh
Sum of electronic and thermal Energies -903.568664 Eh
Sum of electronic and thermal Enthalpies -903.567720 Eh
Sum of electronic and thermal Free Energies -903.643141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7285 0.3303 -0.4036 2.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1247 -134.4024 -122.4245 -4.3791 1.8124 -1.0639

Report data Creative Commons License
This HTML file Creative Commons License