GENERAL INFO

Title: 000269048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H13NO4
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: -1162.19278810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6792 3.9997 -0.7034 4.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1285 -153.1325 -149.1518 22.6170 -5.9541 -1.2983

JOB |

Energies

Energy Value Units
SCF Done: -1162.19279782 Eh
Zero-point correction 0.284642 Eh
Thermal correction to Energy 0.304706 Eh
Thermal correction to Enthalpy 0.305650 Eh
Thermal correction to Gibbs Free Energy 0.233425 Eh
Sum of electronic and zero-point Energies -1161.908156 Eh
Sum of electronic and thermal Energies -1161.888092 Eh
Sum of electronic and thermal Enthalpies -1161.887147 Eh
Sum of electronic and thermal Free Energies -1161.959373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6747 -3.7771 1.4997 4.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6780 -150.5922 -151.8450 22.9779 -6.1931 3.0564

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