GENERAL INFO

Title: 000288887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H13N3O2
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: -1159.26015560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7690 -2.6819 -3.9398 5.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7863 -149.8082 -163.1211 -13.8561 -14.1954 -8.3701

JOB |

Energies

Energy Value Units
SCF Done: -1159.26015258 Eh
Zero-point correction 0.292605 Eh
Thermal correction to Energy 0.312532 Eh
Thermal correction to Enthalpy 0.313476 Eh
Thermal correction to Gibbs Free Energy 0.242352 Eh
Sum of electronic and zero-point Energies -1158.967548 Eh
Sum of electronic and thermal Energies -1158.947621 Eh
Sum of electronic and thermal Enthalpies -1158.946677 Eh
Sum of electronic and thermal Free Energies -1159.017800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3962 3.4375 3.4752 5.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9467 -148.2947 -160.1880 19.0357 12.6163 -8.3628

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