GENERAL INFO

Title: 000272411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO3
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: -902.699236095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4710 0.0832 1.4374 2.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7666 -129.0488 -115.7225 2.8095 1.0380 6.8300

JOB |

Energies

Energy Value Units
SCF Done: -902.699227468 Eh
Zero-point correction 0.363100 Eh
Thermal correction to Energy 0.382833 Eh
Thermal correction to Enthalpy 0.383777 Eh
Thermal correction to Gibbs Free Energy 0.314361 Eh
Sum of electronic and zero-point Energies -902.336128 Eh
Sum of electronic and thermal Energies -902.316395 Eh
Sum of electronic and thermal Enthalpies -902.315451 Eh
Sum of electronic and thermal Free Energies -902.384866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4556 0.0728 1.4642 2.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8348 -129.0728 -115.6659 2.5749 1.1636 6.8189

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