GENERAL INFO

Title: 000232186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO5
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: -1201.72528528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7301 1.5847 0.9142 1.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9716 -162.2014 -146.0664 -8.6822 -0.3819 -0.4738

JOB |

Energies

Energy Value Units
SCF Done: -1201.72528091 Eh
Zero-point correction 0.326091 Eh
Thermal correction to Energy 0.349917 Eh
Thermal correction to Enthalpy 0.350861 Eh
Thermal correction to Gibbs Free Energy 0.266756 Eh
Sum of electronic and zero-point Energies -1201.399190 Eh
Sum of electronic and thermal Energies -1201.375364 Eh
Sum of electronic and thermal Enthalpies -1201.374420 Eh
Sum of electronic and thermal Free Energies -1201.458525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7314 1.6001 -0.8859 1.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3334 -162.4581 -146.0840 8.5813 0.3757 0.4493

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