GENERAL INFO

Title: 000244197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O3
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: -1029.38984079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3201 0.7093 -0.0001 0.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9258 -119.9371 -130.3876 0.3733 0.0001 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1029.38983758 Eh
Zero-point correction 0.302417 Eh
Thermal correction to Energy 0.321399 Eh
Thermal correction to Enthalpy 0.322343 Eh
Thermal correction to Gibbs Free Energy 0.252526 Eh
Sum of electronic and zero-point Energies -1029.087420 Eh
Sum of electronic and thermal Energies -1029.068438 Eh
Sum of electronic and thermal Enthalpies -1029.067494 Eh
Sum of electronic and thermal Free Energies -1029.137312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3633 0.6880 0.0001 0.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0110 -119.7376 -130.3880 -0.7820 0.0000 -0.0019

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