GENERAL INFO

Title: 000280321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15NO4
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: -1201.50457418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8954 1.8656 3.2864 3.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3757 -156.2231 -157.9127 17.3364 -3.5633 -10.3276

JOB |

Energies

Energy Value Units
SCF Done: -1201.50458460 Eh
Zero-point correction 0.313493 Eh
Thermal correction to Energy 0.335718 Eh
Thermal correction to Enthalpy 0.336662 Eh
Thermal correction to Gibbs Free Energy 0.260574 Eh
Sum of electronic and zero-point Energies -1201.191092 Eh
Sum of electronic and thermal Energies -1201.168867 Eh
Sum of electronic and thermal Enthalpies -1201.167923 Eh
Sum of electronic and thermal Free Energies -1201.244011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9826 -1.0810 3.5983 3.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5292 -156.1845 -162.3547 12.2921 0.5356 9.0219

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