GENERAL INFO

Title: 000266037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO5
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: -1087.46887491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8626 3.9354 0.0668 4.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3014 -129.3486 -133.7049 -3.3971 -1.5766 0.6699

JOB |

Energies

Energy Value Units
SCF Done: -1087.46887729 Eh
Zero-point correction 0.308117 Eh
Thermal correction to Energy 0.329290 Eh
Thermal correction to Enthalpy 0.330234 Eh
Thermal correction to Gibbs Free Energy 0.258994 Eh
Sum of electronic and zero-point Energies -1087.160760 Eh
Sum of electronic and thermal Energies -1087.139587 Eh
Sum of electronic and thermal Enthalpies -1087.138643 Eh
Sum of electronic and thermal Free Energies -1087.209883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8621 -3.9335 0.1415 4.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2595 -130.0727 -133.3915 -3.9041 3.5525 -0.6889

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