GENERAL INFO

Title: 000255776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156246
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: -1159.26222571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9901 -0.3745 0.0020 5.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8679 -140.7683 -154.4870 -12.5160 0.0625 -0.0677

JOB |

Energies

Energy Value Units
SCF Done: -1159.26223221 Eh
Zero-point correction 0.292432 Eh
Thermal correction to Energy 0.311619 Eh
Thermal correction to Enthalpy 0.312563 Eh
Thermal correction to Gibbs Free Energy 0.243450 Eh
Sum of electronic and zero-point Energies -1158.969801 Eh
Sum of electronic and thermal Energies -1158.950613 Eh
Sum of electronic and thermal Enthalpies -1158.949669 Eh
Sum of electronic and thermal Free Energies -1159.018782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9991 0.2318 0.0000 5.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4307 -140.0808 -154.4874 -11.1300 0.0007 0.0015

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