GENERAL INFO

Title: 000037888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -901.535818980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0333 -2.4918 0.8455 4.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9445 -112.1733 -120.2066 22.8079 1.3440 2.5769

JOB |

Energies

Energy Value Units
SCF Done: -901.535792024 Eh
Zero-point correction 0.336906 Eh
Thermal correction to Energy 0.358273 Eh
Thermal correction to Enthalpy 0.359217 Eh
Thermal correction to Gibbs Free Energy 0.285993 Eh
Sum of electronic and zero-point Energies -901.198886 Eh
Sum of electronic and thermal Energies -901.177519 Eh
Sum of electronic and thermal Enthalpies -901.176575 Eh
Sum of electronic and thermal Free Energies -901.249799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8734 2.6255 -0.9881 4.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6932 -116.1433 -120.6885 -22.9161 2.6633 0.5746

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