GENERAL INFO

Title: 000296781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17NO5
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: -1239.75548557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5648 -0.2669 0.0649 1.5887

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5395 -158.4023 -153.5349 8.7047 0.3295 -0.1063

JOB |

Energies

Energy Value Units
SCF Done: -1239.75550197 Eh
Zero-point correction 0.331468 Eh
Thermal correction to Energy 0.356317 Eh
Thermal correction to Enthalpy 0.357261 Eh
Thermal correction to Gibbs Free Energy 0.273765 Eh
Sum of electronic and zero-point Energies -1239.424034 Eh
Sum of electronic and thermal Energies -1239.399185 Eh
Sum of electronic and thermal Enthalpies -1239.398241 Eh
Sum of electronic and thermal Free Energies -1239.481737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5789 -0.1595 0.0829 1.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9156 -157.8356 -154.8643 -4.2340 4.4239 2.4853

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