GENERAL INFO

Title: 000279593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175310
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: -1029.36034103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4536 -2.6947 1.9957 4.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8234 -111.5494 -145.2730 16.4221 -3.7325 1.4860

JOB |

Energies

Energy Value Units
SCF Done: -1029.36026841 Eh
Zero-point correction 0.299339 Eh
Thermal correction to Energy 0.319850 Eh
Thermal correction to Enthalpy 0.320794 Eh
Thermal correction to Gibbs Free Energy 0.249144 Eh
Sum of electronic and zero-point Energies -1029.060930 Eh
Sum of electronic and thermal Energies -1029.040419 Eh
Sum of electronic and thermal Enthalpies -1029.039474 Eh
Sum of electronic and thermal Free Energies -1029.111125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5121 4.1038 0.1380 4.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2074 -132.1599 -133.6001 -13.6885 -9.3154 13.1291

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