GENERAL INFO

Title: 000234646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O5
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: -1141.44745485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6093 3.5094 0.4321 7.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6453 -153.5174 -136.3980 2.7452 -10.5263 20.9245

JOB |

Energies

Energy Value Units
SCF Done: -1141.44747966 Eh
Zero-point correction 0.301612 Eh
Thermal correction to Energy 0.323595 Eh
Thermal correction to Enthalpy 0.324539 Eh
Thermal correction to Gibbs Free Energy 0.246408 Eh
Sum of electronic and zero-point Energies -1141.145868 Eh
Sum of electronic and thermal Energies -1141.123885 Eh
Sum of electronic and thermal Enthalpies -1141.122941 Eh
Sum of electronic and thermal Free Energies -1141.201072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9755 -2.6703 -0.6218 7.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0651 -154.7043 -134.4825 -5.0474 12.4737 18.5109

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