GENERAL INFO

Title: 000205570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124669
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: -1087.45772761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7008 0.9173 -1.0018 1.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5603 -139.3672 -133.0600 11.1269 -5.9038 0.5346

JOB |

Energies

Energy Value Units
SCF Done: -1087.45768630 Eh
Zero-point correction 0.307261 Eh
Thermal correction to Energy 0.329745 Eh
Thermal correction to Enthalpy 0.330689 Eh
Thermal correction to Gibbs Free Energy 0.253658 Eh
Sum of electronic and zero-point Energies -1087.150425 Eh
Sum of electronic and thermal Energies -1087.127942 Eh
Sum of electronic and thermal Enthalpies -1087.126997 Eh
Sum of electronic and thermal Free Energies -1087.204029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7517 0.9084 -0.9725 1.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1798 -139.4195 -133.5538 10.6727 -3.4944 1.0866

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