GENERAL INFO

Title: 000041831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -902.702566890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2649 0.2551 -0.6266 0.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6367 -113.7624 -119.2486 0.5206 3.0425 -0.5766

JOB |

Energies

Energy Value Units
SCF Done: -902.702570289 Eh
Zero-point correction 0.362163 Eh
Thermal correction to Energy 0.382366 Eh
Thermal correction to Enthalpy 0.383310 Eh
Thermal correction to Gibbs Free Energy 0.309305 Eh
Sum of electronic and zero-point Energies -902.340407 Eh
Sum of electronic and thermal Energies -902.320204 Eh
Sum of electronic and thermal Enthalpies -902.319260 Eh
Sum of electronic and thermal Free Energies -902.393265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2662 0.2633 -0.6228 0.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6350 -113.7566 -119.3252 0.4522 2.8537 -0.6240

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