GENERAL INFO

Title: 000229459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16N2O3
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: -1181.64193072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3875 -4.4353 -0.8720 7.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4695 -148.7531 -158.1044 1.0040 12.4484 -4.7760

JOB |

Energies

Energy Value Units
SCF Done: -1181.64195635 Eh
Zero-point correction 0.324742 Eh
Thermal correction to Energy 0.347385 Eh
Thermal correction to Enthalpy 0.348329 Eh
Thermal correction to Gibbs Free Energy 0.269979 Eh
Sum of electronic and zero-point Energies -1181.317214 Eh
Sum of electronic and thermal Energies -1181.294571 Eh
Sum of electronic and thermal Enthalpies -1181.293627 Eh
Sum of electronic and thermal Free Energies -1181.371978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7532 3.7826 -1.1502 7.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6852 -147.4276 -158.6645 2.4349 -13.0019 2.9528

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