GENERAL INFO

Title: 000260428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159546
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: -1141.44689631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5914 -3.0546 7.5204 8.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8642 -137.5918 -139.9698 -13.4259 2.9225 0.7066

JOB |

Energies

Energy Value Units
SCF Done: -1141.44688675 Eh
Zero-point correction 0.300729 Eh
Thermal correction to Energy 0.322946 Eh
Thermal correction to Enthalpy 0.323890 Eh
Thermal correction to Gibbs Free Energy 0.243773 Eh
Sum of electronic and zero-point Energies -1141.146158 Eh
Sum of electronic and thermal Energies -1141.123941 Eh
Sum of electronic and thermal Enthalpies -1141.122997 Eh
Sum of electronic and thermal Free Energies -1141.203113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4407 3.3246 7.4764 8.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3919 -137.9839 -138.4003 -14.5540 -1.2399 -0.0463

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