GENERAL INFO

Title: 000224134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131218
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: -1162.25823803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0990 4.2221 4.5326 7.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2955 -152.3862 -143.2848 2.4167 6.6170 4.8907

JOB |

Energies

Energy Value Units
SCF Done: -1162.25827579 Eh
Zero-point correction 0.286400 Eh
Thermal correction to Energy 0.306596 Eh
Thermal correction to Enthalpy 0.307540 Eh
Thermal correction to Gibbs Free Energy 0.235518 Eh
Sum of electronic and zero-point Energies -1161.971876 Eh
Sum of electronic and thermal Energies -1161.951680 Eh
Sum of electronic and thermal Enthalpies -1161.950735 Eh
Sum of electronic and thermal Free Energies -1162.022758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3324 5.9730 -0.8503 7.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4650 -141.4108 -154.3199 9.0995 0.3036 3.4761

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