GENERAL INFO

Title: 000244863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO3
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: -901.550189794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2705 0.3456 1.2818 2.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0092 -100.6587 -116.7987 4.9134 -3.8893 1.4954

JOB |

Energies

Energy Value Units
SCF Done: -901.550213346 Eh
Zero-point correction 0.339969 Eh
Thermal correction to Energy 0.359803 Eh
Thermal correction to Enthalpy 0.360747 Eh
Thermal correction to Gibbs Free Energy 0.287358 Eh
Sum of electronic and zero-point Energies -901.210244 Eh
Sum of electronic and thermal Energies -901.190411 Eh
Sum of electronic and thermal Enthalpies -901.189466 Eh
Sum of electronic and thermal Free Energies -901.262855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7365 -1.4635 -1.3272 2.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6072 -114.1615 -117.0685 15.9616 -2.6738 2.1687

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