GENERAL INFO

Title: 000287732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O3
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: -1028.13220898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1190 1.8183 -2.4779 3.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4437 -129.3081 -144.1641 16.1015 11.9008 -4.6656

JOB |

Energies

Energy Value Units
SCF Done: -1028.13218120 Eh
Zero-point correction 0.277588 Eh
Thermal correction to Energy 0.297377 Eh
Thermal correction to Enthalpy 0.298321 Eh
Thermal correction to Gibbs Free Energy 0.226806 Eh
Sum of electronic and zero-point Energies -1027.854593 Eh
Sum of electronic and thermal Energies -1027.834805 Eh
Sum of electronic and thermal Enthalpies -1027.833860 Eh
Sum of electronic and thermal Free Energies -1027.905375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0846 -1.6335 -2.6048 3.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0366 -130.1564 -142.9789 16.2462 -11.1263 6.2007

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