GENERAL INFO

Title: 000268147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164690
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: -1239.65556887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8584 0.6052 -2.0296 6.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0408 -147.9507 -152.9462 -18.5436 -14.9641 -1.1877

JOB |

Energies

Energy Value Units
SCF Done: -1239.65551074 Eh
Zero-point correction 0.331646 Eh
Thermal correction to Energy 0.355197 Eh
Thermal correction to Enthalpy 0.356141 Eh
Thermal correction to Gibbs Free Energy 0.273722 Eh
Sum of electronic and zero-point Energies -1239.323865 Eh
Sum of electronic and thermal Energies -1239.300314 Eh
Sum of electronic and thermal Enthalpies -1239.299369 Eh
Sum of electronic and thermal Free Energies -1239.381789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9429 0.5708 -1.7758 6.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1457 -145.2155 -153.1364 -9.0120 -19.4712 2.4009

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